5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2,3-dimethylbenzene-1-sulfonamide

• ChemBase ID: 629508
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(CC2)c2cc(OC)ccc2)cc(c1C)C)N
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C19H22N2O4S/c1-12-9-15(11-18(13(12)2)26(20,23)24)19(22)21-8-7-17(21)14-5-4-6-16(10-14)25-3/h4-6,9-11,17H,7-8H2,1-3H3,(H2,20,23,24)
• InChIKey: CPKUBGCPZVARMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2,3-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
• Synonyms: 5-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-2,3-dimethylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.175527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4191072
• LogD (pH = 7.4): 2.4184709
• Log P: 2.4191155
• Molar Refractivity: 100.8125 cm^3
• Polarizability: 38.888325 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -3.06
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4