3-(aminomethyl)-N-(2-methoxyethyl)benzene-1-sulfonamide

• ChemBase ID: 276517
• Molecular Formular: C10H16N2O3S
• Molecular Mass: 244.31064
• Monoisotopic Mass: 244.08816338
• SMILES: S(=O)(=O)(c1cc(CN)ccc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cccc(c1)CN
• InChI: InChI=1S/C10H16N2O3S/c1-15-6-5-12-16(13,14)10-4-2-3-9(7-10)8-11/h2-4,7,12H,5-6,8,11H2,1H3
• InChIKey: NJLZMQINOQFCFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-(2-methoxyethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide
• Synonyms: 3-(aminomethyl)-N-(2-methoxyethyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09732795
• PubChem SID: 164332427
• PubChem CID: 16786055

CALCULATED PROPERTIES

• Acid pKa: 10.150889
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.987159
• LogD (pH = 7.4): -1.591929
• Log P: -0.38686872
• Molar Refractivity: 62.6295 cm^3
• Polarizability: 25.20334 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.059

Product Information

• Purity: 95%