4-(azocane-1-sulfonyl)-N-(2-hydroxyethyl)benzamide

• ChemBase ID: 654912
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: S(=O)(=O)(N1CCCCCCC1)c1ccc(C(=O)NCCO)cc1
• Canonical SMILES: OCCNC(=O)c1ccc(cc1)S(=O)(=O)N1CCCCCCC1
• InChI: InChI=1S/C16H24N2O4S/c19-13-10-17-16(20)14-6-8-15(9-7-14)23(21,22)18-11-4-2-1-3-5-12-18/h6-9,19H,1-5,10-13H2,(H,17,20)
• InChIKey: YNGVQYWPVLKZPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azocane-1-sulfonyl)-N-(2-hydroxyethyl)benzamide
• IUPAC Traditional name: 4-(azocane-1-sulfonyl)-N-(2-hydroxyethyl)benzamide
• Synonyms: 4-(1-azocanylsulfonyl)-N-(2-hydroxyethyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.08
• LOG S: -3.46
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.1503464
• LogD (pH = 7.4): 1.1503464
• Log P: 1.1503465
• Molar Refractivity: 89.6207 cm^3
• Polarizability: 34.941914 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.9466095
• H Acceptors: 4
• H Donor: 2