N-(2-chloro-5-sulfamoylphenyl)-3-propoxypiperidine-1-carboxamide

• ChemBase ID: 794998
• Molecular Formular: C15H22ClN3O4S
• Molecular Mass: 375.87088
• Monoisotopic Mass: 375.10195488
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CC(OCCC)CCC2)c(cc1)Cl)N
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Nc1cc(ccc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C15H22ClN3O4S/c1-2-8-23-11-4-3-7-19(10-11)15(20)18-14-9-12(24(17,21)22)5-6-13(14)16/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,18,20)(H2,17,21,22)
• InChIKey: GUNLWAOEDXTIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-5-sulfamoylphenyl)-3-propoxypiperidine-1-carboxamide
• IUPAC Traditional name: N-(2-chloro-5-sulfamoylphenyl)-3-propoxypiperidine-1-carboxamide
• Synonyms: N-[5-(aminosulfonyl)-2-chlorophenyl]-3-propoxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.560819
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8327241
• LogD (pH = 7.4): 1.8301096
• Log P: 1.8327576
• Molar Refractivity: 93.8811 cm^3
• Polarizability: 36.477303 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.34
• LOG S: -3.54
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 5