3-cyclopentyl-1-(4-sulfamoylphenyl)-3-(thiophen-3-ylmethyl)urea

• ChemBase ID: 594896
• Molecular Formular: C17H21N3O3S2
• Molecular Mass: 379.49694
• Monoisotopic Mass: 379.10243355
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N(Cc2cscc2)C2CCCC2)cc1)N
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cscc1)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H21N3O3S2/c18-25(22,23)16-7-5-14(6-8-16)19-17(21)20(15-3-1-2-4-15)11-13-9-10-24-12-13/h5-10,12,15H,1-4,11H2,(H,19,21)(H2,18,22,23)
• InChIKey: MAEYLSYWZNZEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-1-(4-sulfamoylphenyl)-3-(thiophen-3-ylmethyl)urea
• IUPAC Traditional name: 3-cyclopentyl-1-(4-sulfamoylphenyl)-3-(thiophen-3-ylmethyl)urea
• Synonyms: 4-({[cyclopentyl(3-thienylmethyl)amino]carbonyl}amino)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.246352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7904036
• LogD (pH = 7.4): 2.7898626
• Log P: 2.7904105
• Molar Refractivity: 99.6806 cm^3
• Polarizability: 38.385258 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.71
• LOG S: -4.28
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 5