N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-4-sulfamoylbenzamide

• ChemBase ID: 499621
• Molecular Formular: C13H14ClN3O3S2
• Molecular Mass: 359.85156
• Monoisotopic Mass: 359.016511
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCc2sc(c(n2)C)Cl)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C13H14ClN3O3S2/c1-8-12(14)21-11(17-8)6-7-16-13(18)9-2-4-10(5-3-9)22(15,19)20/h2-5H,6-7H2,1H3,(H,16,18)(H2,15,19,20)
• InChIKey: MNWLCTVLTSQSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 84.5946 cm^3
• Polarizability: 33.35173 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.95096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2484081
• LogD (pH = 7.4): 1.2473682
• Log P: 1.2484488

供应商提供(Chembridge)

• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.3