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

C12H19N3O4S — CID 79373893

IUPAC1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxylic acid
SMILESCCn1cnc(S(=O)(=O)N2CCC(C)(C(=O)O)CC2)c1
InChIInChI=1S/C12H19N3O4S/c1-3-14-8-10(13-9-14)20(18,19)15-6-4-12(2,5-7-15)11(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyRZYGTDPLZODUGF-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.78
Rot. Bonds4

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

1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxylic acid (PubChem CID 79373893) 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-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxylic acid
PubChem CID79373893
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxylic acid
SMILESCCn1cnc(S(=O)(=O)N2CCC(C)(C(=O)O)CC2)c1
InChIInChI=1S/C12H19N3O4S/c1-3-14-8-10(13-9-14)20(18,19)15-6-4-12(2,5-7-15)11(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyRZYGTDPLZODUGF-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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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxylic acid (CID 79373893) is 1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxylic acid is CCn1cnc(S(=O)(=O)N2CCC(C)(C(=O)O)CC2)c1.
What is the InChIKey of 1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxylic acid?
The InChIKey is RZYGTDPLZODUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-14-8-10(13-9-14)20(18,19)15-6-4-12(2,5-7-15)11(16)17/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxylic acid?
1-(1-ethylimidazol-4-yl)sulfonyl-4-methylpiperidine-4-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-4-carboxylic acid is sourced from PubChem (CID 79373893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).