3-(azetidine-1-carbonyl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzene-1-sulfonamide

• ChemBase ID: 702426
• Molecular Formular: C18H22N2O4S2
• Molecular Mass: 394.50828
• Monoisotopic Mass: 394.10209919
• SMILES: S(=O)(=O)(N(Cc1cscc1)CCOC)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: COCCN(S(=O)(=O)c1cccc(c1)C(=O)N1CCC1)Cc1cscc1
• InChI: InChI=1S/C18H22N2O4S2/c1-24-10-9-20(13-15-6-11-25-14-15)26(22,23)17-5-2-4-16(12-17)18(21)19-7-3-8-19/h2,4-6,11-12,14H,3,7-10,13H2,1H3
• InChIKey: AGEPUEHGURWIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-(2-methoxyethyl)-N-(3-thienylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6709955
• LogD (pH = 7.4): 1.6709955
• Log P: 1.6709955
• Molar Refractivity: 102.5394 cm^3
• Polarizability: 39.59201 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.66
• LOG S: -3.49
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 7