3-amino-N-(4-methoxyphenyl)-4-(pyrrolidin-1-yl)benzene-1-sulfonamide

• ChemBase ID: 229502
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: S(=O)(=O)(c1cc(c(N2CCCC2)cc1)N)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)N1CCCC1
• InChI: InChI=1S/C17H21N3O3S/c1-23-14-6-4-13(5-7-14)19-24(21,22)15-8-9-17(16(18)12-15)20-10-2-3-11-20/h4-9,12,19H,2-3,10-11,18H2,1H3
• InChIKey: QKDMCYVRFMPKIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-methoxyphenyl)-4-(pyrrolidin-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(4-methoxyphenyl)-4-(pyrrolidin-1-yl)benzenesulfonamide
• Synonyms: 3-Amino-N-(4-methoxy-phenyl)-4-pyrrolidin-1-yl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02700622
• PubChem SID: 164285412
• PubChem CID: 3674642

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9875153
• LogD (pH = 7.4): 1.9648101
• Log P: 1.9881552
• Molar Refractivity: 96.0234 cm^3
• Polarizability: 36.631493 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.602271

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 2.604

Product Information

• Purity: 95%