N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-3-sulfamoylthiophene-2-carboxamide

• ChemBase ID: 431040
• Molecular Formular: C13H17N3O3S3
• Molecular Mass: 359.48738
• Monoisotopic Mass: 359.04320442
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1sccc1S(=O)(=O)N)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C13H17N3O3S3/c1-8(2)12-15-9(7-21-12)6-16(3)13(17)11-10(4-5-20-11)22(14,18)19/h4-5,7-8H,6H2,1-3H3,(H2,14,18,19)
• InChIKey: ZECIMWBWYHSZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-3-sulfamoylthiophene-2-carboxamide
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-sulfamoylthiophene-2-carboxamide
• Synonyms: 3-(aminosulfonyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.990293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6207565
• LogD (pH = 7.4): 1.6117232
• Log P: 1.621475
• Molar Refractivity: 86.9185 cm^3
• Polarizability: 33.78836 Å^3
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -2.16
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 5