3-(azetidine-1-sulfonyl)-N-(1,4-dioxan-2-ylmethyl)-N-methylbenzamide

• ChemBase ID: 847833
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(N1CCC1)c1cc(C(=O)N(CC2OCCOC2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)N1CCC1)CC1COCCO1
• InChI: InChI=1S/C16H22N2O5S/c1-17(11-14-12-22-8-9-23-14)16(19)13-4-2-5-15(10-13)24(20,21)18-6-3-7-18/h2,4-5,10,14H,3,6-9,11-12H2,1H3
• InChIKey: VZKKLHIDZPGYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-sulfonyl)-N-(1,4-dioxan-2-ylmethyl)-N-methylbenzamide
• IUPAC Traditional name: 3-(azetidine-1-sulfonyl)-N-(1,4-dioxan-2-ylmethyl)-N-methylbenzamide
• Synonyms: 3-(azetidin-1-ylsulfonyl)-N-(1,4-dioxan-2-ylmethyl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.0073469547
• LogD (pH = 7.4): 0.0073470473
• Log P: 0.0073470483
• Molar Refractivity: 89.5657 cm^3
• Polarizability: 35.027645 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.45
• LOG S: -2.71
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4