N-[2-(azepan-1-yl)ethyl]-2-methanesulfonamido-N-(propan-2-yl)propanamide

• ChemBase ID: 469560
• Molecular Formular: C15H31N3O3S
• Molecular Mass: 333.48994
• Monoisotopic Mass: 333.20861287
• SMILES: S(=O)(=O)(NC(C(=O)N(CCN1CCCCCC1)C(C)C)C)C
• Canonical SMILES: CC(N(C(=O)C(NS(=O)(=O)C)C)CCN1CCCCCC1)C
• InChI: InChI=1S/C15H31N3O3S/c1-13(2)18(15(19)14(3)16-22(4,20)21)12-11-17-9-7-5-6-8-10-17/h13-14,16H,5-12H2,1-4H3
• InChIKey: PWOUKFXCLPETSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)ethyl]-2-methanesulfonamido-N-(propan-2-yl)propanamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)ethyl]-N-isopropyl-2-methanesulfonamidopropanamide
• Synonyms: N-(2-azepan-1-ylethyl)-N-isopropyl-2-[(methylsulfonyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.166492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7104206
• LogD (pH = 7.4): -1.0933783
• Log P: 0.22371793
• Molar Refractivity: 89.0872 cm^3
• Polarizability: 35.696056 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -3.82
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6