ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate

C12H19N3O4S — CID 2813444

IUPACethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cn(C)cn2)CC1
InChIInChI=1S/C12H19N3O4S/c1-3-19-12(16)10-4-6-15(7-5-10)20(17,18)11-8-14(2)9-13-11/h8-10H,3-7H2,1-2H3
InChIKeyHTKLYAGOOXPXDF-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.38
Rot. Bonds4

About ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate

ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate (PubChem CID 2813444) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate
PubChem CID2813444
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Nameethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2cn(C)cn2)CC1
InChIInChI=1S/C12H19N3O4S/c1-3-19-12(16)10-4-6-15(7-5-10)20(17,18)11-8-14(2)9-13-11/h8-10H,3-7H2,1-2H3
InChIKeyHTKLYAGOOXPXDF-UHFFFAOYSA-N
XLogP0.38
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate (CID 2813444) is ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2cn(C)cn2)CC1.
What is the InChIKey of ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate?
The InChIKey is HTKLYAGOOXPXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-19-12(16)10-4-6-15(7-5-10)20(17,18)11-8-14(2)9-13-11/h8-10H,3-7H2,1-2H3.
What are the key properties of ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate?
ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2813444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).