2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate

• ChemBase ID: 4165
• Molecular Formular: C16H13BrN6O3S
• Molecular Mass: 449.28182
• Monoisotopic Mass: 447.99532131
• SMILES: S(=O)(=O)(Oc1ccc(cc1Br)CN(c1ccc(C#N)cc1)n1cnnc1)N
• Canonical SMILES: N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(c(c1)Br)OS(=O)(=O)N
• InChI: InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
• InChIKey: GHDKYBCUDPSXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate
• IUPAC Traditional name: C16H13BrN6O3S
• Synonyms: 4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE

Database IDs

• PubChem SID: 160967597; 46508682
• PubChem CID: 4369414

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.204819
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3697925
• LogD (pH = 7.4): 1.3692837
• Log P: 1.3698874
• Molar Refractivity: 115.5907 cm^3
• Polarizability: 39.199333 Å^3
• Polar Surface Area: 127.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.21
• LOG S: -3.49
• Solubility (Water): 1.44e-01 g/l

DETAILS

DrugBank - DB04600

Drug information: experimental