4-(pyrrolidine-1-carbonyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]benzene-1-sulfonamide

• ChemBase ID: 475110
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(NC(Cn1ncnc1)C)c1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(cc1)C(=O)N1CCCC1)Cn1ncnc1
• InChI: InChI=1S/C16H21N5O3S/c1-13(10-21-12-17-11-18-21)19-25(23,24)15-6-4-14(5-7-15)16(22)20-8-2-3-9-20/h4-7,11-13,19H,2-3,8-10H2,1H3
• InChIKey: JYRWMOSSGIYSDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidine-1-carbonyl)-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-(pyrrolidine-1-carbonyl)-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
• Synonyms: N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-4-(1-pyrrolidinylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.877583
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.46612477
• LogD (pH = 7.4): 0.46509704
• Log P: 0.46637887
• Molar Refractivity: 106.1107 cm^3
• Polarizability: 36.190838 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.34
• LOG S: -2.87
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 5