3-amino-N-benzylbenzene-1-sulfonamide

• ChemBase ID: 90242
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: N(S(=O)(=O)c1cccc(c1)N)Cc1ccccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C13H14N2O2S/c14-12-7-4-8-13(9-12)18(16,17)15-10-11-5-2-1-3-6-11/h1-9,15H,10,14H2
• InChIKey: BUBJRDZLVJJKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-benzylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-benzylbenzenesulfonamide
• Synonyms: 3-Amino-N-benzylbenzenesulphonamide 97%; 3-AMINO-N-BENZYLBENZENESULFONAMIDE

Database IDs

• CAS Number: 303780-52-1
• PubChem SID: 162077079
• PubChem CID: 7204892

CALCULATED PROPERTIES

• Acid pKa: 10.2453575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6981565
• LogD (pH = 7.4): 1.6979467
• Log P: 1.6984998
• Molar Refractivity: 72.4256 cm^3
• Polarizability: 28.171457 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62°C

Safety Information

• Storage Warning: Irritant/Keep cold

Product Information

• Purity: 98%