N-(3-sulfamoylphenyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide

• ChemBase ID: 719492
• Molecular Formular: C16H20N4O3S2
• Molecular Mass: 380.485
• Monoisotopic Mass: 380.09768252
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCN(Cc3sccc3)CC2)ccc1)N
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccs1)Nc1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C16H20N4O3S2/c17-25(22,23)15-5-1-3-13(11-15)18-16(21)20-8-6-19(7-9-20)12-14-4-2-10-24-14/h1-5,10-11H,6-9,12H2,(H,18,21)(H2,17,22,23)
• InChIKey: OWWVQZXKHOSLTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-sulfamoylphenyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(3-sulfamoylphenyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
• Synonyms: N-[3-(aminosulfonyl)phenyl]-4-(2-thienylmethyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.074469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.004422912
• LogD (pH = 7.4): 1.2936188
• Log P: 1.4152676
• Molar Refractivity: 99.1016 cm^3
• Polarizability: 38.085415 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.12
• LOG S: -3.18
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 4