3-(azetidine-1-sulfonyl)-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]benzamide

• ChemBase ID: 326022
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(N1CCC1)c1cc(C(=O)N[C@H]2[C@@H](COC)CCC2)ccc1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)c1cccc(c1)S(=O)(=O)N1CCC1
• InChI: InChI=1S/C17H24N2O4S/c1-23-12-14-6-3-8-16(14)18-17(20)13-5-2-7-15(11-13)24(21,22)19-9-4-10-19/h2,5,7,11,14,16H,3-4,6,8-10,12H2,1H3,(H,18,20)/t14-,16-/m1/s1
• InChIKey: RHSPYYNAJBWTJU-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-sulfonyl)-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]benzamide
• IUPAC Traditional name: 3-(azetidine-1-sulfonyl)-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]benzamide
• Synonyms: 3-(azetidin-1-ylsulfonyl)-N-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.10849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95705897
• LogD (pH = 7.4): 0.9570591
• Log P: 0.9570592
• Molar Refractivity: 92.3467 cm^3
• Polarizability: 36.12752 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.78
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5