3-amino-N-cyclopentylbenzene-1-sulfonamide

• ChemBase ID: 14626
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: c1(S(=O)(=O)NC2CCCC2)cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)NC1CCCC1
• InChI: InChI=1S/C11H16N2O2S/c12-9-4-3-7-11(8-9)16(14,15)13-10-5-1-2-6-10/h3-4,7-8,10,13H,1-2,5-6,12H2
• InChIKey: GYCJEOLLXLZFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-cyclopentylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-cyclopentylbenzenesulfonamide
• Synonyms: 3-Amino-N-cyclopentyl-benzenesulfonamide

Database IDs

• CAS Number: 436095-38-4
• MDL Number: MFCD04035374
• PubChem SID: 160977933
• PubChem CID: 3197649

CALCULATED PROPERTIES

• Acid pKa: 10.249576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3283687
• LogD (pH = 7.4): 1.3281806
• Log P: 1.3287286
• Molar Refractivity: 64.2262 cm^3
• Polarizability: 25.230495 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false