N-[3-(dimethylamino)propyl]-4-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide

• ChemBase ID: 649241
• Molecular Formular: C15H23N3O4S
• Molecular Mass: 341.42582
• Monoisotopic Mass: 341.14092723
• SMILES: S(=O)(=O)(N1CC(C1)O)c1ccc(C(=O)NCCCN(C)C)cc1
• Canonical SMILES: OC1CN(C1)S(=O)(=O)c1ccc(cc1)C(=O)NCCCN(C)C
• InChI: InChI=1S/C15H23N3O4S/c1-17(2)9-3-8-16-15(20)12-4-6-14(7-5-12)23(21,22)18-10-13(19)11-18/h4-7,13,19H,3,8-11H2,1-2H3,(H,16,20)
• InChIKey: BVULVDDFDSOCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-4-[(3-hydroxyazetidin-1-yl)sulfonyl]benzamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-4-(3-hydroxyazetidin-1-ylsulfonyl)benzamide
• Synonyms: N-[3-(dimethylamino)propyl]-4-[(3-hydroxy-1-azetidinyl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90794
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9461603
• LogD (pH = 7.4): -2.5149562
• Log P: -0.6223105
• Molar Refractivity: 88.8624 cm^3
• Polarizability: 34.639343 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.5
• LOG S: -2.57
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6