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

• ChemBase ID: 229641
• Molecular Formular: C10H13N3O2S
• Molecular Mass: 239.29412
• Monoisotopic Mass: 239.07284767
• SMILES: S(=O)(=O)(NC1=NCCC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)NC1=NCCC1
• InChI: InChI=1S/C10H13N3O2S/c11-8-3-1-4-9(7-8)16(14,15)13-10-5-2-6-12-10/h1,3-4,7H,2,5-6,11H2,(H,12,13)
• InChIKey: HNLKVFHRRQVMPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 379255-71-7
• MDL Number: MFCD03147395
• PubChem SID: 164285551
• PubChem CID: 3258067

CALCULATED PROPERTIES

• Acid pKa: 9.9053755
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2583464
• LogD (pH = 7.4): 0.19083837
• Log P: 0.20229948
• Molar Refractivity: 62.3313 cm^3
• Polarizability: 24.137342 Å^3
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): -0.395

Product Information

• Purity: 95%; 95+%