N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 445444
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(NC(c1nc([nH]n1)C)C)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC(c1n[nH]c(n1)C)C)N1CCCC1
• InChI: InChI=1S/C16H21N5O3S/c1-11(15-17-12(2)18-19-15)20-25(23,24)14-7-5-6-13(10-14)16(22)21-8-3-4-9-21/h5-7,10-11,20H,3-4,8-9H2,1-2H3,(H,17,18,19)
• InChIKey: BMWGEWIYYUDXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.962057
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0957552
• LogD (pH = 7.4): 1.0848172
• Log P: 1.0961767
• Molar Refractivity: 95.4448 cm^3
• Polarizability: 36.113064 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.18
• LOG S: -3.01
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 4