4-[2-[(2-ethylimidazol-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-1,4-oxazepane

C15H26N4O3S — CID 71873039

IUPAC4-[2-[(2-ethylimidazol-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-1,4-oxazepane
SMILESCCc1nccn1CC1CCCN1S(=O)(=O)N1CCCOCC1
InChIInChI=1S/C15H26N4O3S/c1-2-15-16-6-9-17(15)13-14-5-3-8-19(14)23(20,21)18-7-4-11-22-12-10-18/h6,9,14H,2-5,7-8,10-13H2,1H3
InChIKeyFMNKLTPVGOAWOP-UHFFFAOYSA-N
MW342.47 g/mol
LogP0.88
Rot. Bonds5

About 4-[2-[(2-ethylimidazol-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-1,4-oxazepane

4-[2-[(2-ethylimidazol-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-1,4-oxazepane (PubChem CID 71873039) has the molecular formula C15H26N4O3S and a molecular weight of 342.47 g/mol. Its IUPAC name is 4-[2-[(2-ethylimidazol-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[2-[(2-ethylimidazol-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-1,4-oxazepane
PubChem CID71873039
Molecular FormulaC15H26N4O3S
Molecular Weight342.47 g/mol
Exact Mass342.17
IUPAC Name4-[2-[(2-ethylimidazol-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-1,4-oxazepane
SMILESCCc1nccn1CC1CCCN1S(=O)(=O)N1CCCOCC1
InChIInChI=1S/C15H26N4O3S/c1-2-15-16-6-9-17(15)13-14-5-3-8-19(14)23(20,21)18-7-4-11-22-12-10-18/h6,9,14H,2-5,7-8,10-13H2,1H3
InChIKeyFMNKLTPVGOAWOP-UHFFFAOYSA-N
XLogP0.88
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-ethylimidazol-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-1,4-oxazepane?
The IUPAC name of 4-[2-[(2-ethylimidazol-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-1,4-oxazepane (CID 71873039) is 4-[2-[(2-ethylimidazol-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-1,4-oxazepane.
What is the SMILES notation for 4-[2-[(2-ethylimidazol-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-1,4-oxazepane?
The canonical SMILES for 4-[2-[(2-ethylimidazol-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-1,4-oxazepane is CCc1nccn1CC1CCCN1S(=O)(=O)N1CCCOCC1.
What is the InChIKey of 4-[2-[(2-ethylimidazol-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-1,4-oxazepane?
The InChIKey is FMNKLTPVGOAWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S/c1-2-15-16-6-9-17(15)13-14-5-3-8-19(14)23(20,21)18-7-4-11-22-12-10-18/h6,9,14H,2-5,7-8,10-13H2,1H3.
What are the key properties of 4-[2-[(2-ethylimidazol-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-1,4-oxazepane?
4-[2-[(2-ethylimidazol-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-1,4-oxazepane has a molecular weight of 342.47 g/mol, XLogP of 0.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-ethylimidazol-1-yl)methyl]pyrrolidin-1-yl]sulfonyl-1,4-oxazepane is sourced from PubChem (CID 71873039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).