N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-3-sulfamoylthiophene-2-carboxamide

• ChemBase ID: 692072
• Molecular Formular: C17H21N3O5S2
• Molecular Mass: 411.49574
• Monoisotopic Mass: 411.09226279
• SMILES: c1(c(C(=O)Nc2cc(c(NC(=O)C(C)(C)C)cc2)OC)scc1)S(=O)(=O)N
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C17H21N3O5S2/c1-17(2,3)16(22)20-11-6-5-10(9-12(11)25-4)19-15(21)14-13(7-8-26-14)27(18,23)24/h5-9H,1-4H3,(H,19,21)(H,20,22)(H2,18,23,24)
• InChIKey: PTCCSHFBEWZOPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-3-sulfamoylthiophene-2-carboxamide
• IUPAC Traditional name: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-3-sulfamoylthiophene-2-carboxamide
• Synonyms: 3-(aminosulfonyl)-N-{4-[(2,2-dimethylpropanoyl)amino]-3-methoxyphenyl}thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.839409
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4634407
• LogD (pH = 7.4): 2.4497745
• Log P: 2.4636183
• Molar Refractivity: 105.6679 cm^3
• Polarizability: 39.951385 Å^3
• Polar Surface Area: 127.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.78
• LOG S: -2.87
• Polar Surface Area: 127.59 Å^2
• Rotatable Bonds: 6