Resolved chemical identity

N-methyl-3-oxo-N-(propan-2-yl)piperazine-1-sulfonamide

Deposited research ligand · no curated assay

complete_deposited_InChIKey

0 assay / association records0 preparations1 research-ligand PDB entries

Clinical / development status: Not independently curated. A chemical probe classification does not imply medicinal approval.

Identity is separate from preparation

Chemical identity

Stable identity: INCHIKEY:VTMVBMKVPGBHRQ-UHFFFAOYSA-N
Full InChIKey: VTMVBMKVPGBHRQ-UHFFFAOYSA-N
Source identity status: complete deposited InChIKey
Deposited CCD identifiers: 8DH
External identifiers: See deposited identity and source links

Reference formula: C8H17N3O3S
Calculated molecular weight: 235.309
Calculated descriptors: cLogP -0.9968 · TPSA 69.72 Å² · HBD 1 · HBA 3RDKit 2025.09.3; calculations for this source identity, not experimental measurements.
Depiction validation: verified smiles full inchikey match

SMILES, InChI & complete identity record

Isomeric SMILES: CC(C)N(C)S(=O)(=O)N1CCNC(=O)C1
InChI: Not curated

{
  "aliases": [
    "N-methyl-3-oxo-N-(propan-2-yl)piperazine-1-sulfonamide"
  ],
  "ccd_ids": [
    "8DH"
  ],
  "ccd_names": "[\"N-methyl-3-oxo-N-(propan-2-yl)piperazine-1-sulfonamide\"]",
  "ccd_types": "[\"non-polymer\"]",
  "chemical_id": "INCHIKEY:VTMVBMKVPGBHRQ-UHFFFAOYSA-N",
  "connectivity_block": "VTMVBMKVPGBHRQ",
  "curated_source_sha256": null,
  "curation_version": "frozen-v1.2",
  "external_identifiers": {},
  "formal_charge_by_ccd": "{\"8DH\": 0}",
  "formulae": "[\"C8 H17 N3 O3 S\"]",
  "geometry_note": "CCD ideal SDF is a reference chemical geometry, not a deposited bound pose.",
  "identity_status": "complete_deposited_InChIKey",
  "inchikey": "VTMVBMKVPGBHRQ-UHFFFAOYSA-N",
  "inventory_origin": "v1_CCD_inventory",
  "isomeric_smiles": "CC(C)N(C)S(=O)(=O)N1CCNC(=O)C1",
  "primary_name": "N-methyl-3-oxo-N-(propan-2-yl)piperazine-1-sulfonamide",
  "retrieval_date": "2026-10-24",
  "smiles_stereo_by_ccd": "{\"8DH\": \"CC(C)N(C)S(=O)(=O)N1CCNC(=O)C1\"}",
  "source_metadata_sha256": "{\"8DH\": \"0d467e8816e40fae7c5dae1a9aa9b3fe0546782bdfb0dfdef0b80cb1b0a49f24\"}",
  "source_urls": [
    "https://www.rcsb.org/ligand/8DH"
  ]
}

Measured target and original context

Bioactivity & experimental observations

Download assay CSV

Each row is one source-specific observation. Repeated measurements of this compound are not independent compounds. Direct binding, functional displacement and cellular outcomes retain their distinct endpoints.

Preparation	Tested target & construct	Method / endpoint	Original observation	Conditions & uncertainty	Source & verification
No observations match these filters. Missing curation is not evidence of biological inactivity.

Exact deposited instances

Experimental structures

Native-core and broader Pfam proximity are distinguished from contacts elsewhere in a protein. Each action opens the actual deposited ligand instance. Geometric proximity does not supply a measured binding affinity.

Entry / ligand	Native domain & protein chain	Geometric evidence	Minimum distance	Inspect
7HGO · 8DHPDB:7HGO:LIG:J:8DH:103:.	HDGFL2 PWWP1Protein label chain A · ligand label chain J	native annotation core contactexperimentally deposited fragmentscreened fragment structure · research ligand. Deposited geometry is not solution affinity.	Core: 3.5446 Å Pfam: 3.5446 Å	View deposited instance
7HGO · 8DHPDB:7HGO:LIG:J:8DH:103:.	HDGFL2 PWWP1Protein label chain B · ligand label chain J	native annotation core contactexperimentally deposited fragmentscreened fragment structure · research ligand. Deposited geometry is not solution affinity.	Core: 2.6849 Å Pfam: 2.6849 Å	View deposited instance

Preparations, identities and controls remain separate

Experimental context

No measured preparation is linked to this deposited identity in the curated snapshot.

Provenance and reproducibility

Sources & downloads

https://www.rcsb.org/ligand/8DH

Download complete evidence JSON Curation methods & source receipts

Snapshot 2026-10-26 · phase5-1.0.0 · original measurements, operators, constructs and uncertainty are retained in the exports.