2-(aminomethyl)-N-methylbenzene-1-sulfonamide

• ChemBase ID: 271098
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(c1c(CN)cccc1)NC
• Canonical SMILES: NCc1ccccc1S(=O)(=O)NC
• InChI: InChI=1S/C8H12N2O2S/c1-10-13(11,12)8-5-3-2-4-7(8)6-9/h2-5,10H,6,9H2,1H3
• InChIKey: XUYPBIIDRIWCSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-(aminomethyl)-N-methylbenzenesulfonamide
• Synonyms: 2-(aminomethyl)-N-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09734688
• PubChem SID: 164327008
• PubChem CID: 12380022

CALCULATED PROPERTIES

• Acid pKa: 10.04
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.825639
• LogD (pH = 7.4): -1.2726892
• Log P: -0.25138947
• Molar Refractivity: 51.586 cm^3
• Polarizability: 20.815308 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): -0.127

Product Information

• Purity: 95%