1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid

C12H19N3O4S — CID 62062317

IUPAC1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)N2CCCCC2C(=O)O)nc1C
InChIInChI=1S/C12H19N3O4S/c1-3-14-8-11(13-9(14)2)20(18,19)15-7-5-4-6-10(15)12(16)17/h8,10H,3-7H2,1-2H3,(H,16,17)
InChIKeyPXOLODTXCCMPQR-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.84
Rot. Bonds4

About 1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid

1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 62062317) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid
PubChem CID62062317
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid
SMILESCCn1cc(S(=O)(=O)N2CCCCC2C(=O)O)nc1C
InChIInChI=1S/C12H19N3O4S/c1-3-14-8-11(13-9(14)2)20(18,19)15-7-5-4-6-10(15)12(16)17/h8,10H,3-7H2,1-2H3,(H,16,17)
InChIKeyPXOLODTXCCMPQR-UHFFFAOYSA-N
XLogP0.84
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid (CID 62062317) is 1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid is CCn1cc(S(=O)(=O)N2CCCCC2C(=O)O)nc1C.
What is the InChIKey of 1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is PXOLODTXCCMPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-14-8-11(13-9(14)2)20(18,19)15-7-5-4-6-10(15)12(16)17/h8,10H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid?
1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 62062317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).