ethyl 4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate

C22H33N3O5S — CID 2989981

IUPACethyl 4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)CC1
InChIInChI=1S/C22H33N3O5S/c1-5-30-22(27)24-11-9-23(10-12-24)21(26)19-7-6-8-25(15-19)31(28,29)20-17(3)13-16(2)14-18(20)4/h13-14,19H,5-12,15H2,1-4H3
InChIKeyMJKYLVBQVLDKMN-UHFFFAOYSA-N
MW451.59 g/mol
LogP2.31
Rot. Bonds4

About ethyl 4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 2989981) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl 4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID2989981
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Nameethyl 4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)CC1
InChIInChI=1S/C22H33N3O5S/c1-5-30-22(27)24-11-9-23(10-12-24)21(26)19-7-6-8-25(15-19)31(28,29)20-17(3)13-16(2)14-18(20)4/h13-14,19H,5-12,15H2,1-4H3
InChIKeyMJKYLVBQVLDKMN-UHFFFAOYSA-N
XLogP2.31
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate (CID 2989981) is ethyl 4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)CC1.
What is the InChIKey of ethyl 4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is MJKYLVBQVLDKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-5-30-22(27)24-11-9-23(10-12-24)21(26)19-7-6-8-25(15-19)31(28,29)20-17(3)13-16(2)14-18(20)4/h13-14,19H,5-12,15H2,1-4H3.
What are the key properties of ethyl 4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 2989981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).