5-(4-amino-3-chloro-5-fluorobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide

• ChemBase ID: 4546
• Molecular Formular: C8H7ClFN5O4S3
• Molecular Mass: 387.8186832
• Monoisotopic Mass: 386.93327263
• SMILES: S(=O)(=O)(N)c1nnc(s1)NS(=O)(=O)c1cc(c(c(c1)Cl)N)F
• Canonical SMILES: Fc1cc(cc(c1N)Cl)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N
• InChI: InChI=1S/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)
• InChIKey: HOLJYLOVIHBQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-amino-3-chloro-5-fluorobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide
• IUPAC Traditional name: 5-(4-amino-3-chloro-5-fluorobenzenesulfonamido)-1,3,4-thiadiazole-2-sulfonamide
• Synonyms: 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE

Database IDs

• PubChem SID: 160967978; 99443362
• PubChem CID: 11069133

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.2959304
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.22141613
• LogD (pH = 7.4): -1.2131937
• Log P: 0.12830862
• Molar Refractivity: 79.0475 cm^3
• Polarizability: 30.753605 Å^3
• Polar Surface Area: 158.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.04
• LOG S: -3.25
• Solubility (Water): 2.18e-01 g/l

DETAILS

DrugBank - DB06891

Drug information: experimental