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

• ChemBase ID: 257596
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(c1ccc(cc1)CN)NC
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C8H12N2O2S/c1-10-13(11,12)8-4-2-7(6-9)3-5-8/h2-5,10H,6,9H2,1H3
• InChIKey: DXALCZRZTHZBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(aminomethyl)-N-methylbenzenesulfonamide
• Synonyms: 4-(aminomethyl)-N-methylbenzenesulfonamide

Database IDs

• CAS Number: 101252-53-3
• MDL Number: MFCD08337810
• PubChem SID: 164313506
• PubChem CID: 16460978

CALCULATED PROPERTIES

• Acid pKa: 10.230845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0324864
• LogD (pH = 7.4): -1.9254152
• Log P: -0.33226955
• Molar Refractivity: 51.586 cm^3
• Polarizability: 20.814922 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): -0.127

Product Information

• Purity: 95%