ethyl 1-[1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate

C19H30N4O5S — CID 53007825

IUPACethyl 1-[1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCCN(S(=O)(=O)c3cn(CC)cn3)C2)CC1
InChIInChI=1S/C19H30N4O5S/c1-3-21-13-17(20-14-21)29(26,27)23-9-5-6-16(12-23)18(24)22-10-7-15(8-11-22)19(25)28-4-2/h13-16H,3-12H2,1-2H3
InChIKeyADLMYOPLQANAKL-UHFFFAOYSA-N
MW426.54 g/mol
LogP1.11
Rot. Bonds6

About ethyl 1-[1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 53007825) has the molecular formula C19H30N4O5S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 1-[1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID53007825
Molecular FormulaC19H30N4O5S
Molecular Weight426.54 g/mol
Exact Mass426.19
IUPAC Nameethyl 1-[1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCCN(S(=O)(=O)c3cn(CC)cn3)C2)CC1
InChIInChI=1S/C19H30N4O5S/c1-3-21-13-17(20-14-21)29(26,27)23-9-5-6-16(12-23)18(24)22-10-7-15(8-11-22)19(25)28-4-2/h13-16H,3-12H2,1-2H3
InChIKeyADLMYOPLQANAKL-UHFFFAOYSA-N
XLogP1.11
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate (CID 53007825) is ethyl 1-[1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCCN(S(=O)(=O)c3cn(CC)cn3)C2)CC1.
What is the InChIKey of ethyl 1-[1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is ADLMYOPLQANAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O5S/c1-3-21-13-17(20-14-21)29(26,27)23-9-5-6-16(12-23)18(24)22-10-7-15(8-11-22)19(25)28-4-2/h13-16H,3-12H2,1-2H3.
What are the key properties of ethyl 1-[1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 53007825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).