1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid

C12H19N3O4S — CID 114422076

IUPAC1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid
SMILESCCn1cnc(S(=O)(=O)N2CCC(C)CC2C(=O)O)c1
InChIInChI=1S/C12H19N3O4S/c1-3-14-7-11(13-8-14)20(18,19)15-5-4-9(2)6-10(15)12(16)17/h7-10H,3-6H2,1-2H3,(H,16,17)
InChIKeyUOPDKDVZRJORRH-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.78
Rot. Bonds4

About 1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid

1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid (PubChem CID 114422076) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid
PubChem CID114422076
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid
SMILESCCn1cnc(S(=O)(=O)N2CCC(C)CC2C(=O)O)c1
InChIInChI=1S/C12H19N3O4S/c1-3-14-7-11(13-8-14)20(18,19)15-5-4-9(2)6-10(15)12(16)17/h7-10H,3-6H2,1-2H3,(H,16,17)
InChIKeyUOPDKDVZRJORRH-UHFFFAOYSA-N
XLogP0.78
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 ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(1-ethylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 79373542
1-(1-ethylimidazol-4-yl)sulfonylazepane-2-carboxylic acid
CID 79373104
ethyl 1-(1-ethylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate
CID 79372705
1-(1-ethylimidazol-4-yl)sulfonylpyrrolidin-2-amine
CID 79372688
1-(4-methoxyphenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422053
2-(1-ethylimidazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 104985871
[1-(1-ethylimidazol-4-yl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582073
[1-(1-ethylimidazol-4-yl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 79372612
4-methyl-1-propylsulfonylpiperidine-2-carboxylic acid
CID 114422080
1-(1-ethylimidazol-4-yl)sulfonyl-N-[4-(4-methylpiperidin-1-yl)phenyl]piperidine-4-carboxamide
CID 53029147
2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine
CID 80671484
4-(1-ethylimidazol-4-yl)sulfonylmorpholine-2-carboxylic acid
CID 79372670

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid (CID 114422076) is 1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid is CCn1cnc(S(=O)(=O)N2CCC(C)CC2C(=O)O)c1.
What is the InChIKey of 1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
The InChIKey is UOPDKDVZRJORRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-14-7-11(13-8-14)20(18,19)15-5-4-9(2)6-10(15)12(16)17/h7-10H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid?
1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114422076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).