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

• ChemBase ID: 774096
• Molecular Formular: C15H14ClN5O2S
• Molecular Mass: 363.82196
• Monoisotopic Mass: 363.05567339
• SMILES: S(=O)(=O)(Nc1c(n2ncnc2)ccc(c1)Cl)NCc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)NS(=O)(=O)NCc1ccccc1)n1ncnc1
• InChI: InChI=1S/C15H14ClN5O2S/c16-13-6-7-15(21-11-17-10-18-21)14(8-13)20-24(22,23)19-9-12-4-2-1-3-5-12/h1-8,10-11,19-20H,9H2
• InChIKey: TVUOBQIMJDFQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.41966
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8416822
• LogD (pH = 7.4): 1.8381641
• Log P: 1.8418233
• Molar Refractivity: 93.3658 cm^3
• Polarizability: 36.670113 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -4.02
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4