N-(3-aminopropyl)-N-methylethane-1-sulfonamide

• ChemBase ID: 258128
• Molecular Formular: C6H16N2O2S
• Molecular Mass: 180.26844
• Monoisotopic Mass: 180.09324876
• SMILES: S(=O)(=O)(N(CCCN)C)CC
• Canonical SMILES: NCCCN(S(=O)(=O)CC)C
• InChI: InChI=1S/C6H16N2O2S/c1-3-11(9,10)8(2)6-4-5-7/h3-7H2,1-2H3
• InChIKey: XSOBOSQBOGGUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-N-methylethane-1-sulfonamide
• IUPAC Traditional name: N-(3-aminopropyl)-N-methylethanesulfonamide
• Synonyms: N-(3-aminopropyl)-N-methylethanesulfonamide

Database IDs

• MDL Number: MFCD11129788
• PubChem SID: 164314038
• PubChem CID: 28387158

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.32439
• LogD (pH = 7.4): -3.5993352
• Log P: -1.3159243
• Molar Refractivity: 45.5479 cm^3
• Polarizability: 18.648598 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0040

Product Information

• Purity: 95%