3-(azetidine-1-sulfonyl)-N-{3-[ethyl(methyl)amino]butyl}benzamide

• ChemBase ID: 539240
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: S(=O)(=O)(N1CCC1)c1cc(C(=O)NCCC(N(CC)C)C)ccc1
• Canonical SMILES: CCN(C(CCNC(=O)c1cccc(c1)S(=O)(=O)N1CCC1)C)C
• InChI: InChI=1S/C17H27N3O3S/c1-4-19(3)14(2)9-10-18-17(21)15-7-5-8-16(13-15)24(22,23)20-11-6-12-20/h5,7-8,13-14H,4,6,9-12H2,1-3H3,(H,18,21)
• InChIKey: HSOOIGQZUALHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-sulfonyl)-N-{3-[ethyl(methyl)amino]butyl}benzamide
• IUPAC Traditional name: 3-(azetidine-1-sulfonyl)-N-{3-[ethyl(methyl)amino]butyl}benzamide
• Synonyms: 3-(azetidin-1-ylsulfonyl)-N-{3-[ethyl(methyl)amino]butyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.01123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6021445
• LogD (pH = 7.4): -1.5706599
• Log P: 0.8413671
• Molar Refractivity: 96.9327 cm^3
• Polarizability: 37.658108 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.17
• LOG S: -2.78
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7