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

• ChemBase ID: 341221
• Molecular Formular: C12H15N3O3S3
• Molecular Mass: 345.4608
• Monoisotopic Mass: 345.02755436
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1sccc1S(=O)(=O)N)CCc1scnc1C
• InChI: InChI=1S/C12H15N3O3S3/c1-8-9(20-7-14-8)3-5-15(2)12(16)11-10(4-6-19-11)21(13,17)18/h4,6-7H,3,5H2,1-2H3,(H2,13,17,18)
• InChIKey: IWJWRDDAAHWAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-sulfamoylthiophene-2-carboxamide
• IUPAC Traditional name: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-sulfamoylthiophene-2-carboxamide
• Synonyms: 3-(aminosulfonyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.992232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7254354
• LogD (pH = 7.4): 0.7161814
• Log P: 0.72588706
• Molar Refractivity: 83.0396 cm^3
• Polarizability: 31.96749 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: -0.27
• LOG S: -2.8
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 5