3-cyano-N-(2-thiophen-3-ylpropyl)propane-1-sulfonamide

C11H16N2O2S2 — CID 71985523

IUPAC3-cyano-N-(2-thiophen-3-ylpropyl)propane-1-sulfonamide
SMILESCC(CNS(=O)(=O)CCCC#N)c1ccsc1
InChIInChI=1S/C11H16N2O2S2/c1-10(11-4-6-16-9-11)8-13-17(14,15)7-3-2-5-12/h4,6,9-10,13H,2-3,7-8H2,1H3
InChIKeyKIOHRGIKKIAODQ-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.07
Rot. Bonds7

About 3-cyano-N-(2-thiophen-3-ylpropyl)propane-1-sulfonamide

3-cyano-N-(2-thiophen-3-ylpropyl)propane-1-sulfonamide (PubChem CID 71985523) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-cyano-N-(2-thiophen-3-ylpropyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-cyano-N-(2-thiophen-3-ylpropyl)propane-1-sulfonamide
PubChem CID71985523
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Name3-cyano-N-(2-thiophen-3-ylpropyl)propane-1-sulfonamide
SMILESCC(CNS(=O)(=O)CCCC#N)c1ccsc1
InChIInChI=1S/C11H16N2O2S2/c1-10(11-4-6-16-9-11)8-13-17(14,15)7-3-2-5-12/h4,6,9-10,13H,2-3,7-8H2,1H3
InChIKeyKIOHRGIKKIAODQ-UHFFFAOYSA-N
XLogP2.07
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(2-thiophen-3-ylpropyl)propane-1-sulfonamide?
The IUPAC name of 3-cyano-N-(2-thiophen-3-ylpropyl)propane-1-sulfonamide (CID 71985523) is 3-cyano-N-(2-thiophen-3-ylpropyl)propane-1-sulfonamide.
What is the SMILES notation for 3-cyano-N-(2-thiophen-3-ylpropyl)propane-1-sulfonamide?
The canonical SMILES for 3-cyano-N-(2-thiophen-3-ylpropyl)propane-1-sulfonamide is CC(CNS(=O)(=O)CCCC#N)c1ccsc1.
What is the InChIKey of 3-cyano-N-(2-thiophen-3-ylpropyl)propane-1-sulfonamide?
The InChIKey is KIOHRGIKKIAODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-10(11-4-6-16-9-11)8-13-17(14,15)7-3-2-5-12/h4,6,9-10,13H,2-3,7-8H2,1H3.
What are the key properties of 3-cyano-N-(2-thiophen-3-ylpropyl)propane-1-sulfonamide?
3-cyano-N-(2-thiophen-3-ylpropyl)propane-1-sulfonamide has a molecular weight of 272.39 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(2-thiophen-3-ylpropyl)propane-1-sulfonamide is sourced from PubChem (CID 71985523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).