3-(azetidine-1-carbonyl)-N-ethyl-N-(oxan-2-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 816415
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S(=O)(=O)(N(CC1OCCCC1)CC)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)C(=O)N1CCC1)CC1CCCCO1
• InChI: InChI=1S/C18H26N2O4S/c1-2-20(14-16-8-3-4-12-24-16)25(22,23)17-9-5-7-15(13-17)18(21)19-10-6-11-19/h5,7,9,13,16H,2-4,6,8,10-12,14H2,1H3
• InChIKey: QREURDFGHDLDQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-ethyl-N-(oxan-2-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-ethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-ethyl-N-(tetrahydro-2H-pyran-2-ylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4330215
• LogD (pH = 7.4): 1.4330215
• Log P: 1.4330215
• Molar Refractivity: 97.3818 cm^3
• Polarizability: 37.960735 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.07
• LOG S: -2.79
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5