4-amino-N-(3,4-dihydro-2H-pyrrol-5-yl)benzene-1-sulfonamide

• ChemBase ID: 229751
• Molecular Formular: C10H13N3O2S
• Molecular Mass: 239.29412
• Monoisotopic Mass: 239.07284767
• SMILES: S(=O)(=O)(NC1=NCCC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NC1=NCCC1
• InChI: InChI=1S/C10H13N3O2S/c11-8-3-5-9(6-4-8)16(14,15)13-10-2-1-7-12-10/h3-6H,1-2,7,11H2,(H,12,13)
• InChIKey: LBAXXVMCDDENJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(3,4-dihydro-2H-pyrrol-5-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(4,5-dihydro-3H-pyrrol-2-yl)benzenesulfonamide
• Synonyms: 4-amino-N-3,4-dihydro-2H-pyrrol-5-ylbenzenesulfonamide

Database IDs

• MDL Number: MFCD03308033
• PubChem SID: 164285661
• PubChem CID: 729446

CALCULATED PROPERTIES

• Acid pKa: 10.583247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25334257
• LogD (pH = 7.4): 0.19195402
• Log P: 0.20229948
• Molar Refractivity: 62.3313 cm^3
• Polarizability: 24.136538 Å^3
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.4

Product Information

• Purity: 95%