N-(4-aminophenyl)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 26230
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: S(=O)(=O)(Nc1ccc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C13H14N2O2S/c1-10-2-8-13(9-3-10)18(16,17)15-12-6-4-11(14)5-7-12/h2-9,15H,14H2,1H3
• InChIKey: XKDFMOOUKPSLEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-aminophenyl)-4-methylbenzenesulfonamide
• Synonyms: N1-(4-aminophenyl)-4-methylbenzene-1-sulphonamide; N-(4-Aminophenyl)-4-methylbenzenesulfonamide; N-(4-Aminophenyl)-4-methylbenzenesulfonamide; N-(4-氨基苯基)-4-甲基苯磺酰胺

Database IDs

• CAS Number: 6380-08-1
• MDL Number: MFCD00134366
• PubChem SID: 160989537; 24863127
• PubChem CID: 458884

CALCULATED PROPERTIES

• Acid pKa: 8.5693035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1233356
• LogD (pH = 7.4): 2.1200135
• Log P: 2.1454065
• Molar Refractivity: 72.6318 cm^3
• Polarizability: 28.089853 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C; 183-185 °C(lit.)
• Hydrophobicity(logP): 1.852

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 99%
• Linear Formula: CH3C6H4SO2NHC6H4NH2

DETAILS

Sigma Aldrich - 371777

Packaging
1, 10 g in glass bottle