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

• ChemBase ID: 1834
• Molecular Formular: C21H21N3O5S
• Molecular Mass: 427.47354
• Monoisotopic Mass: 427.12019179
• SMILES: c1(c(cccc1C)C(=O)NO)N(S(=O)(=O)c1ccc(cc1)OC)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(c1c(C)cccc1C(=O)NO)Cc1cccnc1
• InChI: InChI=1S/C21H21N3O5S/c1-15-5-3-7-19(21(25)23-26)20(15)24(14-16-6-4-12-22-13-16)30(27,28)18-10-8-17(29-2)9-11-18/h3-13,26H,14H2,1-2H3,(H,23,25)
• InChIKey: AINJYWXKBKRQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)4-methoxybenzenesulfonamido]benzamide
• IUPAC Traditional name: N-hydroxy-3-methyl-2-[N-(pyridin-3-ylmethyl)4-methoxybenzenesulfonamido]benzamide
• Synonyms: WAY 151693; n-hydroxy-2-[(4-methoxy-benzenesulfonyl)-pyridin-3-ylmethyl-amino]-3-methyl-benzamide; WAY-151693

Database IDs

• PubChem SID: 160965289; 46508910
• PubChem CID: 4368

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.497544
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3235993
• LogD (pH = 7.4): 2.3901668
• Log P: 2.3945966
• Molar Refractivity: 112.59 cm^3
• Polarizability: 43.492855 Å^3
• Polar Surface Area: 108.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.43
• LOG S: -4.54
• Solubility (Water): 1.24e-02 g/l

DETAILS

DrugBank - DB02071

• Drug Groups: experimental
• Affected Organisms: Humans and other mammals