N-[2-(1H-imidazol-4-yl)ethyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 465339
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCCC2)ccc1)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1c[nH]cn1)N1CCCC1
• InChI: InChI=1S/C16H20N4O3S/c21-16(20-8-1-2-9-20)13-4-3-5-15(10-13)24(22,23)19-7-6-14-11-17-12-18-14/h3-5,10-12,19H,1-2,6-9H2,(H,17,18)
• InChIKey: UMBYYLANXIJOBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: -0.16
• LOG S: -2.91
• Polar Surface Area: 95.16 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.880394
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35760963
• LogD (pH = 7.4): 0.37800574
• Log P: 0.43123028
• Molar Refractivity: 91.27 cm^3
• Polarizability: 35.210182 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5