N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)-2-fluorobenzene-1-sulfonamide

• ChemBase ID: 638038
• Molecular Formular: C19H18ClFN4O3S2
• Molecular Mass: 468.9526232
• Monoisotopic Mass: 468.04928836
• SMILES: S(=O)(=O)(c1c(F)cccc1)NCc1n(c(nn1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(nnc1SCC(=C)Cl)CNS(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C19H18ClFN4O3S2/c1-13(20)12-29-19-24-23-18(25(19)14-7-9-15(28-2)10-8-14)11-22-30(26,27)17-6-4-3-5-16(17)21/h3-10,22H,1,11-12H2,2H3
• InChIKey: DSAUIVRDZURPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl}methyl)-2-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: N-({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl}methyl)-2-fluorobenzenesulfonamide
• Synonyms: N-{[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6758585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4088604
• LogD (pH = 7.4): 3.389325
• Log P: 3.4091303
• Molar Refractivity: 128.2107 cm^3
• Polarizability: 45.681316 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.56
• LOG S: -5.35
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 7