(pyridin-3-ylmethyl)[2-(pyrrolidine-1-sulfonyl)ethyl]amine

• ChemBase ID: 56255
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: n1cccc(CNCCS(=O)(=O)N2CCCC2)c1
• Canonical SMILES: O=S(=O)(N1CCCC1)CCNCc1cccnc1
• InChI: InChI=1S/C12H19N3O2S/c16-18(17,15-7-1-2-8-15)9-6-14-11-12-4-3-5-13-10-12/h3-5,10,14H,1-2,6-9,11H2
• InChIKey: PXNKULDUBBRGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridin-3-ylmethyl)[2-(pyrrolidine-1-sulfonyl)ethyl]amine
• IUPAC Traditional name: (pyridin-3-ylmethyl)[2-(pyrrolidine-1-sulfonyl)ethyl]amine
• Synonyms: N-(Pyridin-3-ylmethyl)-2-(pyrrolidin-1-yl-sulfonyl)ethanamine

Database IDs

• MDL Number: MFCD12197743
• PubChem SID: 162061018
• PubChem CID: 46779200

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7313056
• LogD (pH = 7.4): -1.0050179
• Log P: -0.38751343
• Molar Refractivity: 70.7052 cm^3
• Polarizability: 28.436726 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false