N-[2-(4-chlorobenzenesulfonamido)ethyl]-2-(1H-1,2,4-triazol-5-yl)benzamide

• ChemBase ID: 339528
• Molecular Formular: C17H16ClN5O3S
• Molecular Mass: 405.85864
• Monoisotopic Mass: 405.06623808
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNC(=O)c1c(c2ncn[nH]2)cccc1
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCNC(=O)c1ccccc1c1[nH]ncn1
• InChI: InChI=1S/C17H16ClN5O3S/c18-12-5-7-13(8-6-12)27(25,26)22-10-9-19-17(24)15-4-2-1-3-14(15)16-20-11-21-23-16/h1-8,11,22H,9-10H2,(H,19,24)(H,20,21,23)
• InChIKey: UBTWEMLYWSNBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorobenzenesulfonamido)ethyl]-2-(1H-1,2,4-triazol-5-yl)benzamide
• IUPAC Traditional name: N-[2-(4-chlorobenzenesulfonamido)ethyl]-2-(2H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-(2-{[(4-chlorophenyl)sulfonyl]amino}ethyl)-2-(1H-1,2,4-triazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.108719
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9243582
• LogD (pH = 7.4): 1.8497914
• Log P: 1.9254692
• Molar Refractivity: 113.9446 cm^3
• Polarizability: 39.8508 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.41
• LOG S: -4.21
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 6