N-(2-cyanoethyl)-N-(propan-2-yl)methanesulfonamide

• ChemBase ID: 258512
• Molecular Formular: C7H14N2O2S
• Molecular Mass: 190.26326
• Monoisotopic Mass: 190.0775987
• SMILES: S(=O)(=O)(N(C(C)C)CCC#N)C
• Canonical SMILES: N#CCCN(S(=O)(=O)C)C(C)C
• InChI: InChI=1S/C7H14N2O2S/c1-7(2)9(6-4-5-8)12(3,10)11/h7H,4,6H2,1-3H3
• InChIKey: PHUBRTDBIFJITN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyanoethyl)-N-(propan-2-yl)methanesulfonamide
• IUPAC Traditional name: N-(2-cyanoethyl)-N-isopropylmethanesulfonamide
• Synonyms: N-(2-cyanoethyl)-N-(propan-2-yl)methanesulfonamide

Database IDs

• MDL Number: MFCD11839862
• PubChem SID: 164314422
• PubChem CID: 39870656

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5415695
• LogD (pH = 7.4): -0.5415695
• Log P: -0.5415695
• Molar Refractivity: 46.791 cm^3
• Polarizability: 18.835728 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.248

Product Information

• Purity: 95%