5-amino-6-[(Z)-2-(4-chlorophenyl)diazen-1-yl]naphthalene-1-sulfonamide

• ChemBase ID: 159937
• Molecular Formular: C16H13ClN4O2S
• Molecular Mass: 360.81802
• Monoisotopic Mass: 360.04477436
• SMILES: c1ccc(c2c1c(c(cc2)/N=N\c1ccc(cc1)Cl)N)S(=O)(=O)N
• Canonical SMILES: Clc1ccc(cc1)/N=N\c1ccc2c(c1N)cccc2S(=O)(=O)N
• InChI: InChI=1S/C16H13ClN4O2S/c17-10-4-6-11(7-5-10)20-21-14-9-8-12-13(16(14)18)2-1-3-15(12)24(19,22)23/h1-9H,18H2,(H2,19,22,23)/b21-20-
• InChIKey: MGWXSLOJBBUNAQ-MRCUWXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-[(Z)-2-(4-chlorophenyl)diazen-1-yl]naphthalene-1-sulfonamide
• IUPAC Traditional name: 5-amino-6-[(Z)-2-(4-chlorophenyl)diazen-1-yl]naphthalene-1-sulfonamide
• Synonyms: 5-Amino-6-[2-(4-chlorophenyl)diazenyl]-1-naphthalenesulfonamide; 5-Amino-6-[(4-chlorophenyl)azo]-1-naphthalenesulfonamide; 1-Amino-2-(4-chlorophenylazo)naphthalene-5-sulfonamide

Database IDs

• CAS Number: 118876-55-4
• PubChem SID: 162254072
• PubChem CID: 4603311

CALCULATED PROPERTIES

• Acid pKa: 9.94765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.749747
• LogD (pH = 7.4): 3.748677
• Log P: 3.7497656
• Molar Refractivity: 98.4903 cm^3
• Polarizability: 37.351757 Å^3
• Polar Surface Area: 110.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Orange Powder
• Melting Point: 258°C