2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]acetic acid

C13H21N3O4S — CID 62065329

IUPAC2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]acetic acid
SMILESCCn1cc(S(=O)(=O)N2CCCCC2CC(=O)O)nc1C
InChIInChI=1S/C13H21N3O4S/c1-3-15-9-12(14-10(15)2)21(19,20)16-7-5-4-6-11(16)8-13(17)18/h9,11H,3-8H2,1-2H3,(H,17,18)
InChIKeyLLTQDXIRIUETME-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.23
Rot. Bonds5

About 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]acetic acid

2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]acetic acid (PubChem CID 62065329) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]acetic acid
PubChem CID62065329
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]acetic acid
SMILESCCn1cc(S(=O)(=O)N2CCCCC2CC(=O)O)nc1C
InChIInChI=1S/C13H21N3O4S/c1-3-15-9-12(14-10(15)2)21(19,20)16-7-5-4-6-11(16)8-13(17)18/h9,11H,3-8H2,1-2H3,(H,17,18)
InChIKeyLLTQDXIRIUETME-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316553
4-[2-(3-chloropropyl)pyrrolidin-1-yl]sulfonyl-1-ethyl-2-methylimidazole
CID 63400810
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083384
1-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]-N-methylethanamine
CID 63852803
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-3-methylpiperidin-2-amine
CID 107070823
(2R)-1-(2-methyl-1-propylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923251
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-2-yl]acetic acid
CID 61010548
1-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-N'-hydroxypiperidine-3-carboximidamide
CID 77041861
methyl (3S)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidine-3-carboxylate
CID 115536277
(3S,4R)-1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpyrrolidine-3,4-diol
CID 79409931
[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methanol
CID 62066251
2-[(2R)-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]sulfonyl]pyrrolidin-2-yl]acetic acid
CID 167932394

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]acetic acid (CID 62065329) is 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]acetic acid is CCn1cc(S(=O)(=O)N2CCCCC2CC(=O)O)nc1C.
What is the InChIKey of 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]acetic acid?
The InChIKey is LLTQDXIRIUETME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-3-15-9-12(14-10(15)2)21(19,20)16-7-5-4-6-11(16)8-13(17)18/h9,11H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]acetic acid?
2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]acetic acid has a molecular weight of 315.40 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-ethyl-2-methylimidazol-4-yl)sulfonylpiperidin-2-yl]acetic acid is sourced from PubChem (CID 62065329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).