N-benzylaminosulfonamide

• ChemBase ID: 255295
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: S(=O)(=O)(NCc1ccccc1)N
• Canonical SMILES: NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C7H10N2O2S/c8-12(10,11)9-6-7-4-2-1-3-5-7/h1-5,9H,6H2,(H2,8,10,11)
• InChIKey: SYKLNLIUTCAYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzylaminosulfonamide
• IUPAC Traditional name: N-benzylaminosulfonamide
• Synonyms: N-benzylsulfamide

Database IDs

• MDL Number: MFCD08695345
• PubChem SID: 164311205
• PubChem CID: 12354987

CALCULATED PROPERTIES

• Acid pKa: 11.332302
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0431553
• LogD (pH = 7.4): -0.0431997
• Log P: -0.043154735
• Molar Refractivity: 46.3509 cm^3
• Polarizability: 19.018938 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.474

Product Information

• Purity: 95%