2-[6-(3-chloro-2-methylbenzenesulfonamido)pyridin-2-yl]-N,N-diethylacetamide

• ChemBase ID: 4709
• Molecular Formular: C18H22ClN3O3S
• Molecular Mass: 395.90358
• Monoisotopic Mass: 395.10704026
• SMILES: Clc1cccc(c1C)S(=O)(=O)Nc1nc(ccc1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cc1cccc(n1)NS(=O)(=O)c1cccc(c1C)Cl)CC
• InChI: InChI=1S/C18H22ClN3O3S/c1-4-22(5-2)18(23)12-14-8-6-11-17(20-14)21-26(24,25)16-10-7-9-15(19)13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,21)
• InChIKey: JNWQLOFSMUGRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(3-chloro-2-methylbenzenesulfonamido)pyridin-2-yl]-N,N-diethylacetamide
• IUPAC Traditional name: 2-[6-(3-chloro-2-methylbenzenesulfonamido)pyridin-2-yl]-N,N-diethylacetamide
• Synonyms: 2-(6-{[(3-chloro-2-methylphenyl)sulfonyl]amino}pyridin-2-yl)-N,N-diethylacetamide

Database IDs

• PubChem SID: 160968141; 99443527
• PubChem CID: 11545694

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.802849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.313955
• LogD (pH = 7.4): 2.7993283
• Log P: 3.3327863
• Molar Refractivity: 102.9412 cm^3
• Polarizability: 40.221012 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.23
• LOG S: -3.68
• Solubility (Water): 8.37e-02 g/l

DETAILS

DrugBank - DB07056

Drug information: experimental