N-(cyclopropylmethyl)-2-(methylamino)ethane-1-sulfonamide

• ChemBase ID: 269472
• Molecular Formular: C7H16N2O2S
• Molecular Mass: 192.27914
• Monoisotopic Mass: 192.09324876
• SMILES: S(=O)(=O)(NCC1CC1)CCNC
• Canonical SMILES: CNCCS(=O)(=O)NCC1CC1
• InChI: InChI=1S/C7H16N2O2S/c1-8-4-5-12(10,11)9-6-7-2-3-7/h7-9H,2-6H2,1H3
• InChIKey: UNZWMQSBPUVVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-2-(methylamino)ethane-1-sulfonamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-2-(methylamino)ethanesulfonamide
• Synonyms: N-(cyclopropylmethyl)-2-(methylamino)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD14688117
• PubChem SID: 164325382
• PubChem CID: 50989066

CALCULATED PROPERTIES

• Acid pKa: 11.096848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6940846
• LogD (pH = 7.4): -2.1177604
• Log P: -0.7432104
• Molar Refractivity: 47.7538 cm^3
• Polarizability: 19.764751 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.102

Product Information

• Purity: 95%