3-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide

C11H21N3O2S — CID 86801799

IUPAC3-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide
SMILESCCN1CCCC1CNS(=O)(=O)CCCC#N
InChIInChI=1S/C11H21N3O2S/c1-2-14-8-5-6-11(14)10-13-17(15,16)9-4-3-7-12/h11,13H,2-6,8-10H2,1H3
InChIKeyKYIRLUKSVDQRLM-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.69
Rot. Bonds7

About 3-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide

3-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide (PubChem CID 86801799) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is 3-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide
PubChem CID86801799
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name3-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide
SMILESCCN1CCCC1CNS(=O)(=O)CCCC#N
InChIInChI=1S/C11H21N3O2S/c1-2-14-8-5-6-11(14)10-13-17(15,16)9-4-3-7-12/h11,13H,2-6,8-10H2,1H3
InChIKeyKYIRLUKSVDQRLM-UHFFFAOYSA-N
XLogP0.69
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide?
The IUPAC name of 3-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide (CID 86801799) is 3-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide?
The canonical SMILES for 3-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide is CCN1CCCC1CNS(=O)(=O)CCCC#N.
What is the InChIKey of 3-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide?
The InChIKey is KYIRLUKSVDQRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-2-14-8-5-6-11(14)10-13-17(15,16)9-4-3-7-12/h11,13H,2-6,8-10H2,1H3.
What are the key properties of 3-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide?
3-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide has a molecular weight of 259.37 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 86801799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).