N-(propan-2-yl)-2-[(pyridin-3-ylmethyl)amino]ethane-1-sulfonamide

• ChemBase ID: 59099
• Molecular Formular: C11H19N3O2S
• Molecular Mass: 257.35246
• Monoisotopic Mass: 257.11979786
• SMILES: S(=O)(=O)(NC(C)C)CCNCc1cnccc1
• Canonical SMILES: CC(NS(=O)(=O)CCNCc1cccnc1)C
• InChI: InChI=1S/C11H19N3O2S/c1-10(2)14-17(15,16)7-6-13-9-11-4-3-5-12-8-11/h3-5,8,10,13-14H,6-7,9H2,1-2H3
• InChIKey: RIAZOZWXBKUYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-2-[(pyridin-3-ylmethyl)amino]ethane-1-sulfonamide
• IUPAC Traditional name: N-isopropyl-2-[(pyridin-3-ylmethyl)amino]ethanesulfonamide
• Synonyms: N-Isopropyl-2-[(pyridin-3-ylmethyl)amino]-ethanesulfonamide

Database IDs

• MDL Number: MFCD18064552
• PubChem SID: 162063862
• PubChem CID: 51342158

CALCULATED PROPERTIES

• Acid pKa: 11.923734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5876808
• LogD (pH = 7.4): -0.8613993
• Log P: -0.24360397
• Molar Refractivity: 67.4349 cm^3
• Polarizability: 27.3215 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false