3-(1-aminoethyl)-N-methylbenzene-1-sulfonamide

• ChemBase ID: 269288
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(c1cc(C(N)C)ccc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)C(N)C
• InChI: InChI=1S/C9H14N2O2S/c1-7(10)8-4-3-5-9(6-8)14(12,13)11-2/h3-7,11H,10H2,1-2H3
• InChIKey: VDIFODNHFMQIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-aminoethyl)-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-(1-aminoethyl)-N-methylbenzenesulfonamide
• Synonyms: 3-(1-aminoethyl)-N-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11121234
• PubChem SID: 164325198
• PubChem CID: 43103834

CALCULATED PROPERTIES

• Acid pKa: 10.181529
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5841022
• LogD (pH = 7.4): -1.3457882
• Log P: 0.09162717
• Molar Refractivity: 56.0048 cm^3
• Polarizability: 22.6512 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.182

Product Information

• Purity: 95%