2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]ethan-1-amine

• ChemBase ID: 120732
• Molecular Formular: C8H19N3O2S
• Molecular Mass: 221.32036
• Monoisotopic Mass: 221.11979786
• SMILES: S(=O)(=O)(N1CCN(CCC1)C)CCN
• Canonical SMILES: NCCS(=O)(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C8H19N3O2S/c1-10-4-2-5-11(7-6-10)14(12,13)8-3-9/h2-9H2,1H3
• InChIKey: SULOEHCRSPOGNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]ethan-1-amine
• IUPAC Traditional name: 2-(4-methyl-1,4-diazepan-1-ylsulfonyl)ethanamine
• Synonyms: 2-((4-methyl-1,4-diazepan-1-yl)sulfonyl)ethanamine

Database IDs

• PubChem SID: 162215085
• PubChem CID: 43175915

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.308026
• LogD (pH = 7.4): -3.1595669
• Log P: -1.8256127
• Molar Refractivity: 56.8494 cm^3
• Polarizability: 23.12652 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true