N-hydroxy-2-[N-(2-methylpropyl)4-methoxybenzenesulfonamido]acetamide

• ChemBase ID: 5895
• Molecular Formular: C13H20N2O5S
• Molecular Mass: 316.3733
• Monoisotopic Mass: 316.10929275
• SMILES: c1cc(ccc1S(=O)(=O)N(CC(C)C)CC(=O)NO)OC
• Canonical SMILES: ONC(=O)CN(S(=O)(=O)c1ccc(cc1)OC)CC(C)C
• InChI: InChI=1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)
• InChIKey: JIRXORZYIXSWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-2-[N-(2-methylpropyl)4-methoxybenzenesulfonamido]acetamide
• IUPAC Traditional name: N-hydroxy-2-[N-(2-methylpropyl)4-methoxybenzenesulfonamido]acetamide
• Synonyms: N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID

Database IDs

• PubChem SID: 160969321; 99444742
• PubChem CID: 448002

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.742831
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7808726
• LogD (pH = 7.4): 0.7619256
• Log P: 0.7811196
• Molar Refractivity: 77.8881 cm^3
• Polarizability: 31.091103 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.76
• LOG S: -2.74
• Solubility (Water): 5.69e-01 g/l

DETAILS

DrugBank - DB08271

Drug information: experimental