3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-N-[(1r,4r)-4-hydroxycyclohexyl]benzene-1-sulfonamide

• ChemBase ID: 648060
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: S(=O)(=O)(N[C@@H]1CC[C@H](CC1)O)c1cc(C(=O)N2C(C=CC2)CC)ccc1
• Canonical SMILES: CCC1C=CCN1C(=O)c1cccc(c1)S(=O)(=O)N[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C19H26N2O4S/c1-2-16-6-4-12-21(16)19(23)14-5-3-7-18(13-14)26(24,25)20-15-8-10-17(22)11-9-15/h3-7,13,15-17,20,22H,2,8-12H2,1H3/t15-,16?,17-
• InChIKey: OCIGEWYJYUCYAS-XUWMOKQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-N-[(1r,4r)-4-hydroxycyclohexyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-N-[(1r,4r)-4-hydroxycyclohexyl]benzenesulfonamide
• Synonyms: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-N-(trans-4-hydroxycyclohexyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.87029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8082688
• LogD (pH = 7.4): 1.8069848
• Log P: 1.8082852
• Molar Refractivity: 101.9605 cm^3
• Polarizability: 39.478806 Å^3
• Polar Surface Area: 86.71 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: 1.22
• LOG S: -3.0
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4