(2R)-N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)4-methoxybenzenesulfonamido]butanamide

• ChemBase ID: 5199
• Molecular Formular: C18H23N3O5S
• Molecular Mass: 393.45732
• Monoisotopic Mass: 393.13584185
• SMILES: N(Cc1cccnc1)([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(cc1)OC
• Canonical SMILES: ONC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1cccnc1)C(C)C
• InChI: InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1
• InChIKey: BSIZUMJRKYHEBR-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)4-methoxybenzenesulfonamido]butanamide
• IUPAC Traditional name: (2R)-N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)4-methoxybenzenesulfonamido]butanamide
• Synonyms: N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)AMINO]-3-METHYLBUTANAMIDE HYDROCHLORIDE

Database IDs

• PubChem SID: 160968629; 99444027
• PubChem CID: 446504

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.709733
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4282724
• LogD (pH = 7.4): 1.4782015
• Log P: 1.4998766
• Molar Refractivity: 100.0891 cm^3
• Polarizability: 39.747284 Å^3
• Polar Surface Area: 108.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.02
• LOG S: -3.88
• Solubility (Water): 5.25e-02 g/l

DETAILS

DrugBank - DB07556

Drug information: experimental