3-(azetidine-1-carbonyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-N-propylbenzene-1-sulfonamide

• ChemBase ID: 373242
• Molecular Formular: C19H28N2O4S
• Molecular Mass: 380.50162
• Monoisotopic Mass: 380.17697839
• SMILES: S(=O)(=O)(N([C@H]1[C@H](O)CCCC1)CCC)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: CCCN(S(=O)(=O)c1cccc(c1)C(=O)N1CCC1)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C19H28N2O4S/c1-2-11-21(17-9-3-4-10-18(17)22)26(24,25)16-8-5-7-15(14-16)19(23)20-12-6-13-20/h5,7-8,14,17-18,22H,2-4,6,9-13H2,1H3/t17-,18-/m1/s1
• InChIKey: VFAXYNGZPJVFFR-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-N-propylbenzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-[(1R*,2R*)-2-hydroxycyclohexyl]-N-propylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.54765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8167531
• LogD (pH = 7.4): 1.8167531
• Log P: 1.8167533
• Molar Refractivity: 101.4258 cm^3
• Polarizability: 39.72456 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.27
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5