3-ethyl-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid

C13H21N3O4S — CID 79369133

IUPAC3-ethyl-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid
SMILESCCn1cnc(S(=O)(=O)N2CCCC(CC)(C(=O)O)C2)c1
InChIInChI=1S/C13H21N3O4S/c1-3-13(12(17)18)6-5-7-16(9-13)21(19,20)11-8-15(4-2)10-14-11/h8,10H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyNQSNAABYQUIKPH-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.17
Rot. Bonds5

About 3-ethyl-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid

3-ethyl-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 79369133) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 3-ethyl-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid
PubChem CID79369133
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name3-ethyl-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid
SMILESCCn1cnc(S(=O)(=O)N2CCCC(CC)(C(=O)O)C2)c1
InChIInChI=1S/C13H21N3O4S/c1-3-13(12(17)18)6-5-7-16(9-13)21(19,20)11-8-15(4-2)10-14-11/h8,10H,3-7,9H2,1-2H3,(H,17,18)
InChIKeyNQSNAABYQUIKPH-UHFFFAOYSA-N
XLogP1.17
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid (CID 79369133) is 3-ethyl-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid is CCn1cnc(S(=O)(=O)N2CCCC(CC)(C(=O)O)C2)c1.
What is the InChIKey of 3-ethyl-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is NQSNAABYQUIKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-3-13(12(17)18)6-5-7-16(9-13)21(19,20)11-8-15(4-2)10-14-11/h8,10H,3-7,9H2,1-2H3,(H,17,18).
What are the key properties of 3-ethyl-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid?
3-ethyl-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 315.40 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 79369133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).