methyl 3-({[4-(2-methylpropoxy)phenyl]methyl}(pyridin-4-ylmethyl)sulfamoyl)thiophene-2-carboxylate

• ChemBase ID: 424456
• Molecular Formular: C23H26N2O5S2
• Molecular Mass: 474.59294
• Monoisotopic Mass: 474.12831394
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N(Cc1ccncc1)Cc1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C23H26N2O5S2/c1-17(2)16-30-20-6-4-18(5-7-20)14-25(15-19-8-11-24-12-9-19)32(27,28)21-10-13-31-22(21)23(26)29-3/h4-13,17H,14-16H2,1-3H3
• InChIKey: LBUACADYSQZONF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[4-(2-methylpropoxy)phenyl]methyl}(pyridin-4-ylmethyl)sulfamoyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-({[4-(2-methylpropoxy)phenyl]methyl}(pyridin-4-ylmethyl)sulfamoyl)thiophene-2-carboxylate
• Synonyms: methyl 3-{[(4-isobutoxybenzyl)(4-pyridinylmethyl)amino]sulfonyl}-2-thiophenecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1515813
• LogD (pH = 7.4): 4.2592783
• Log P: 4.260893
• Molar Refractivity: 124.2002 cm^3
• Polarizability: 48.76504 Å^3
• Polar Surface Area: 85.8 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.26
• LOG S: -4.12
• Polar Surface Area: 85.8 Å^2
• Rotatable Bonds: 8