1-(pyrrolidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 121068
• Molecular Formular: C9H19N3O2S
• Molecular Mass: 233.33106
• Monoisotopic Mass: 233.11979786
• SMILES: S(=O)(=O)(N1CCNCCC1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)N1CCNCCC1
• InChI: InChI=1S/C9H19N3O2S/c13-15(14,11-6-1-2-7-11)12-8-3-4-10-5-9-12/h10H,1-9H2
• InChIKey: FEQGGUDCNSGJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-(pyrrolidin-1-ylsulfonyl)-1,4-diazepane; 1-(1-pyrrolidinylsulfonyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD11168869
• PubChem SID: 162215421
• PubChem CID: 28746714

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6259286
• LogD (pH = 7.4): -1.8919384
• Log P: -1.1667708
• Molar Refractivity: 59.5902 cm^3
• Polarizability: 24.242476 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true