3-tert-butyl-1-[4-(5-sulfamoylthiophen-2-yl)phenyl]urea

• ChemBase ID: 781256
• Molecular Formular: C15H19N3O3S2
• Molecular Mass: 353.45966
• Monoisotopic Mass: 353.08678348
• SMILES: S(=O)(=O)(c1sc(cc1)c1ccc(NC(=O)NC(C)(C)C)cc1)N
• Canonical SMILES: O=C(NC(C)(C)C)Nc1ccc(cc1)c1ccc(s1)S(=O)(=O)N
• InChI: InChI=1S/C15H19N3O3S2/c1-15(2,3)18-14(19)17-11-6-4-10(5-7-11)12-8-9-13(22-12)23(16,20)21/h4-9H,1-3H3,(H2,16,20,21)(H2,17,18,19)
• InChIKey: ZYMXDALKIRGHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-[4-(5-sulfamoylthiophen-2-yl)phenyl]urea
• IUPAC Traditional name: 3-tert-butyl-1-[4-(5-sulfamoylthiophen-2-yl)phenyl]urea
• Synonyms: 5-(4-{[(tert-butylamino)carbonyl]amino}phenyl)thiophene-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.953382
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.351311
• LogD (pH = 7.4): 2.3408508
• Log P: 2.3514464
• Molar Refractivity: 91.6439 cm^3
• Polarizability: 36.788425 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.25
• LOG S: -3.7
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4