N-hydroxy-4-[N-methyl5-(pyridin-2-yl)thiophene-2-sulfonamido]benzamide

• ChemBase ID: 2627
• Molecular Formular: C17H15N3O4S2
• Molecular Mass: 389.4487
• Monoisotopic Mass: 389.05039798
• SMILES: c1cccnc1c1sc(cc1)S(=O)(=O)N(C)c1ccc(cc1)C(=O)NO
• Canonical SMILES: ONC(=O)c1ccc(cc1)N(S(=O)(=O)c1ccc(s1)c1ccccn1)C
• InChI: InChI=1S/C17H15N3O4S2/c1-20(13-7-5-12(6-8-13)17(21)19-22)26(23,24)16-10-9-15(25-16)14-4-2-3-11-18-14/h2-11,22H,1H3,(H,19,21)
• InChIKey: LFGYSFPVLMPUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-4-[N-methyl5-(pyridin-2-yl)thiophene-2-sulfonamido]benzamide
• IUPAC Traditional name: N-hydroxy-4-[N-methyl5-(pyridin-2-yl)thiophene-2-sulfonamido]benzamide
• Synonyms: N-Hydroxy-4-(Methyl{[5-(2-Pyridinyl)-2-Thienyl]Sulfonyl}Amino)Benzamide

Database IDs

• PubChem SID: 46504715; 160966076
• PubChem CID: 449096

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.824222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2890148
• LogD (pH = 7.4): 2.2889483
• Log P: 2.290593
• Molar Refractivity: 97.287 cm^3
• Polarizability: 39.261635 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.81
• LOG S: -4.3
• Solubility (Water): 1.94e-02 g/l

DETAILS

DrugBank - DB02917

Drug information: experimental