N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase ID: 701466
• Molecular Formular: C16H20ClN3O4S
• Molecular Mass: 385.8657
• Monoisotopic Mass: 385.08630482
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2cc(C(=O)N3CCCC3)ccc2Cl)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Nc1cc(ccc1Cl)C(=O)N1CCCC1
• InChI: InChI=1S/C16H20ClN3O4S/c17-13-4-3-12(15(21)19-5-1-2-6-19)11-14(13)18-16(22)20-7-9-25(23,24)10-8-20/h3-4,11H,1-2,5-10H2,(H,18,22)
• InChIKey: SCVZVCGKOZONCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• Synonyms: N-[2-chloro-5-(pyrrolidin-1-ylcarbonyl)phenyl]thiomorpholine-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.901782
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29295388
• LogD (pH = 7.4): 0.29294115
• Log P: 0.29295415
• Molar Refractivity: 96.2105 cm^3
• Polarizability: 36.814804 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.79
• LOG S: -2.65
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 2