N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-methoxy-5-sulfamoylbenzamide

• ChemBase ID: 849065
• Molecular Formular: C15H19N3O4S2
• Molecular Mass: 369.45906
• Monoisotopic Mass: 369.0816981
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2nc(c(s2)C)C)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)NCCc1sc(c(n1)C)C)S(=O)(=O)N
• InChI: InChI=1S/C15H19N3O4S2/c1-9-10(2)23-14(18-9)6-7-17-15(19)12-8-11(24(16,20)21)4-5-13(12)22-3/h4-5,8H,6-7H2,1-3H3,(H,17,19)(H2,16,20,21)
• InChIKey: HDOQTBGYYMKRAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-methoxy-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-methoxy-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.233561
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9654212
• LogD (pH = 7.4): 0.966019
• Log P: 0.96659774
• Molar Refractivity: 92.1494 cm^3
• Polarizability: 35.64712 Å^3
• Polar Surface Area: 111.38 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: 1.8
• LOG S: -3.43
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 6