ethyl 4-[3-[2-(4-chlorophenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate

C21H31ClN4O5S — CID 24789949

IUPACethyl 4-[3-[2-(4-chlorophenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C21H31ClN4O5S/c1-2-31-21(28)24-12-14-25(15-13-24)32(29,30)26-11-3-4-18(16-26)20(27)23-10-9-17-5-7-19(22)8-6-17/h5-8,18H,2-4,9-16H2,1H3,(H,23,27)
InChIKeyBARZFVJGWNNWEI-UHFFFAOYSA-N
MW487.02 g/mol
LogP1.73
Rot. Bonds7

About ethyl 4-[3-[2-(4-chlorophenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate

ethyl 4-[3-[2-(4-chlorophenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate (PubChem CID 24789949) has the molecular formula C21H31ClN4O5S and a molecular weight of 487.02 g/mol. Its IUPAC name is ethyl 4-[3-[2-(4-chlorophenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(4-chlorophenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
PubChem CID24789949
Molecular FormulaC21H31ClN4O5S
Molecular Weight487.02 g/mol
Exact Mass486.17
IUPAC Nameethyl 4-[3-[2-(4-chlorophenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C21H31ClN4O5S/c1-2-31-21(28)24-12-14-25(15-13-24)32(29,30)26-11-3-4-18(16-26)20(27)23-10-9-17-5-7-19(22)8-6-17/h5-8,18H,2-4,9-16H2,1H3,(H,23,27)
InChIKeyBARZFVJGWNNWEI-UHFFFAOYSA-N
XLogP1.73
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.02
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(4-chlorophenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[2-(4-chlorophenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate (CID 24789949) is ethyl 4-[3-[2-(4-chlorophenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[2-(4-chlorophenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[2-(4-chlorophenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCCc3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of ethyl 4-[3-[2-(4-chlorophenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
The InChIKey is BARZFVJGWNNWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN4O5S/c1-2-31-21(28)24-12-14-25(15-13-24)32(29,30)26-11-3-4-18(16-26)20(27)23-10-9-17-5-7-19(22)8-6-17/h5-8,18H,2-4,9-16H2,1H3,(H,23,27).
What are the key properties of ethyl 4-[3-[2-(4-chlorophenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[3-[2-(4-chlorophenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate has a molecular weight of 487.02 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(4-chlorophenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 24789949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).