N-(3-{[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)carbamoyl]amino}phenyl)cyclopentanecarboxamide

• ChemBase ID: 498986
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S1(=O)(=O)CC(N(C(=O)Nc2cc(NC(=O)C3CCCC3)ccc2)C)CC1
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)NC(=O)N(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C18H25N3O4S/c1-21(16-9-10-26(24,25)12-16)18(23)20-15-8-4-7-14(11-15)19-17(22)13-5-2-3-6-13/h4,7-8,11,13,16H,2-3,5-6,9-10,12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: PBRCAOIKBCLLGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)carbamoyl]amino}phenyl)cyclopentanecarboxamide
• IUPAC Traditional name: N-(3-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)carbamoyl]amino}phenyl)cyclopentanecarboxamide
• Synonyms: N-[3-({[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]carbonyl}amino)phenyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.038649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0114903
• LogD (pH = 7.4): 1.0114894
• Log P: 1.0114903
• Molar Refractivity: 101.4063 cm^3
• Polarizability: 38.725517 Å^3
• Polar Surface Area: 95.58 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: 0.78
• LOG S: -2.63
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4