4-methyl-N-[4-(phenylamino)phenyl]benzene-1-sulfonamide

• ChemBase ID: 111878
• Molecular Formular: C19H18N2O2S
• Molecular Mass: 338.42342
• Monoisotopic Mass: 338.10889883
• SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Nc1ccccc1
• InChI: InChI=1S/C19H18N2O2S/c1-15-7-13-19(14-8-15)24(22,23)21-18-11-9-17(10-12-18)20-16-5-3-2-4-6-16/h2-14,20-21H,1H3
• InChIKey: KEZPMZSDLBJCHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[4-(phenylamino)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-[4-(phenylamino)phenyl]benzenesulfonamide
• Synonyms: p-(p-TOLUENESULFONAMIDO) DIPHENYLAMINE

Database IDs

• CAS Number: 100-93-6
• PubChem SID: 162096746
• PubChem CID: 66856

CALCULATED PROPERTIES

• Acid pKa: 8.476738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4138103
• LogD (pH = 7.4): 4.383438
• Log P: 4.4142585
• Molar Refractivity: 96.4176 cm^3
• Polarizability: 37.685593 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141°C

DETAILS

MP Biomedicals - 05221521

MP Biomedicals Rare Chemical collection