2-amino-N-methyl-N-[2-(pyridin-2-yl)ethyl]ethane-1-sulfonamide

• ChemBase ID: 123129
• Molecular Formular: C10H17N3O2S
• Molecular Mass: 243.32588
• Monoisotopic Mass: 243.1041478
• SMILES: S(=O)(=O)(N(CCc1ncccc1)C)CCN
• Canonical SMILES: NCCS(=O)(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C10H17N3O2S/c1-13(16(14,15)9-6-11)8-5-10-4-2-3-7-12-10/h2-4,7H,5-6,8-9,11H2,1H3
• InChIKey: RXBGWMUCCAKXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-methyl-N-[2-(pyridin-2-yl)ethyl]ethane-1-sulfonamide
• IUPAC Traditional name: 2-amino-N-methyl-N-[2-(pyridin-2-yl)ethyl]ethanesulfonamide
• Synonyms: 2-amino-N-methyl-N-(2-(pyridin-2-yl)ethyl)ethanesulfonamide

Database IDs

• PubChem SID: 162217482
• PubChem CID: 29890323

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6401722
• LogD (pH = 7.4): -1.9903212
• Log P: -0.9074067
• Molar Refractivity: 62.5668 cm^3
• Polarizability: 25.487463 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true