1-ethylsulfonyl-4-pyrrolidin-1-ium-1-ylpiperidine

C11H23N2O2S+ — CID 4754390

IUPAC1-ethylsulfonyl-4-pyrrolidin-1-ium-1-ylpiperidine
SMILESCCS(=O)(=O)N1CCC([NH+]2CCCC2)CC1
InChIInChI=1S/C11H22N2O2S/c1-2-16(14,15)13-9-5-11(6-10-13)12-7-3-4-8-12/h11H,2-10H2,1H3/p+1
InChIKeyVFUXUXXGZRAVNF-UHFFFAOYSA-O
MW247.38 g/mol
LogP-0.52
Rot. Bonds3

About 1-ethylsulfonyl-4-pyrrolidin-1-ium-1-ylpiperidine

1-ethylsulfonyl-4-pyrrolidin-1-ium-1-ylpiperidine (PubChem CID 4754390) has the molecular formula C11H23N2O2S+ and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-ethylsulfonyl-4-pyrrolidin-1-ium-1-ylpiperidine.

Molecular Properties

Compound Name1-ethylsulfonyl-4-pyrrolidin-1-ium-1-ylpiperidine
PubChem CID4754390
Molecular FormulaC11H23N2O2S+
Molecular Weight247.38 g/mol
Exact Mass247.15
IUPAC Name1-ethylsulfonyl-4-pyrrolidin-1-ium-1-ylpiperidine
SMILESCCS(=O)(=O)N1CCC([NH+]2CCCC2)CC1
InChIInChI=1S/C11H22N2O2S/c1-2-16(14,15)13-9-5-11(6-10-13)12-7-3-4-8-12/h11H,2-10H2,1H3/p+1
InChIKeyVFUXUXXGZRAVNF-UHFFFAOYSA-O
XLogP-0.52
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 43810661
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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-4-pyrrolidin-1-ium-1-ylpiperidine?
The IUPAC name of 1-ethylsulfonyl-4-pyrrolidin-1-ium-1-ylpiperidine (CID 4754390) is 1-ethylsulfonyl-4-pyrrolidin-1-ium-1-ylpiperidine.
What is the SMILES notation for 1-ethylsulfonyl-4-pyrrolidin-1-ium-1-ylpiperidine?
The canonical SMILES for 1-ethylsulfonyl-4-pyrrolidin-1-ium-1-ylpiperidine is CCS(=O)(=O)N1CCC([NH+]2CCCC2)CC1.
What is the InChIKey of 1-ethylsulfonyl-4-pyrrolidin-1-ium-1-ylpiperidine?
The InChIKey is VFUXUXXGZRAVNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H22N2O2S/c1-2-16(14,15)13-9-5-11(6-10-13)12-7-3-4-8-12/h11H,2-10H2,1H3/p+1.
What are the key properties of 1-ethylsulfonyl-4-pyrrolidin-1-ium-1-ylpiperidine?
1-ethylsulfonyl-4-pyrrolidin-1-ium-1-ylpiperidine has a molecular weight of 247.38 g/mol, XLogP of -0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-4-pyrrolidin-1-ium-1-ylpiperidine is sourced from PubChem (CID 4754390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).