4-[(E)-2-(5-bromo-2-oxo-2H-indol-3-yl)diazen-1-yl]benzene-1-sulfonamide

• ChemBase ID: 2682
• Molecular Formular: C14H9BrN4O3S
• Molecular Mass: 393.21526
• Monoisotopic Mass: 391.95787317
• SMILES: N1=c2ccc(cc2=C(C1=O)/N=N/c1ccc(cc1)S(=O)(=O)N)Br
• Canonical SMILES: O=C1N=c2c(=C1/N=N/c1ccc(cc1)S(=O)(=O)N)cc(cc2)Br
• InChI: InChI=1S/C14H9BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7H,(H2,16,21,22)/b19-18+
• InChIKey: BWTHJLODYBOEIY-VHEBQXMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(5-bromo-2-oxo-2H-indol-3-yl)diazen-1-yl]benzene-1-sulfonamide
• IUPAC Traditional name: C14H9BrN4O3S
• Synonyms: 4-(5-Bromo-2-Oxo-2h-Indol-3-Ylazo)-Benzenesulfonamide

Database IDs

• PubChem SID: 160966131; 46504913
• PubChem CID: 1707

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.025273
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5384564
• LogD (pH = 7.4): 1.5375572
• Log P: 1.5384679
• Molar Refractivity: 92.9135 cm^3
• Polarizability: 33.513287 Å^3
• Polar Surface Area: 114.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.0
• LOG S: -4.21
• Solubility (Water): 2.40e-02 g/l

DETAILS

DrugBank - DB02973

Drug information: experimental