N-benzyl{[2-ethoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]amino}sulfonamide

• ChemBase ID: 863995
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: S(=O)(=O)(Nc1cc(n2cnnc2)ccc1OCC)NCc1ccccc1
• Canonical SMILES: CCOc1ccc(cc1NS(=O)(=O)NCc1ccccc1)n1cnnc1
• InChI: InChI=1S/C17H19N5O3S/c1-2-25-17-9-8-15(22-12-18-19-13-22)10-16(17)21-26(23,24)20-11-14-6-4-3-5-7-14/h3-10,12-13,20-21H,2,11H2,1H3
• InChIKey: XIPRKFFZINCPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl{[2-ethoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]amino}sulfonamide
• IUPAC Traditional name: N-benzyl{[2-ethoxy-5-(1,2,4-triazol-4-yl)phenyl]amino}sulfonamide
• Synonyms: N-benzyl-N'-[2-ethoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.047399
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.84008455
• LogD (pH = 7.4): 0.83176875
• Log P: 0.8403293
• Molar Refractivity: 110.4016 cm^3
• Polarizability: 39.1622 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -3.57
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6