ethyl 1-(4-acetylphenyl)sulfonyl-3-benzylpiperidine-3-carboxylate

C23H27NO5S — CID 45175121

IUPACethyl 1-(4-acetylphenyl)sulfonyl-3-benzylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C(C)=O)cc2)C1
InChIInChI=1S/C23H27NO5S/c1-3-29-22(26)23(16-19-8-5-4-6-9-19)14-7-15-24(17-23)30(27,28)21-12-10-20(11-13-21)18(2)25/h4-6,8-13H,3,7,14-17H2,1-2H3
InChIKeyXCGUKCCARLLFPF-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.47
Rot. Bonds7

About ethyl 1-(4-acetylphenyl)sulfonyl-3-benzylpiperidine-3-carboxylate

ethyl 1-(4-acetylphenyl)sulfonyl-3-benzylpiperidine-3-carboxylate (PubChem CID 45175121) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is ethyl 1-(4-acetylphenyl)sulfonyl-3-benzylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-acetylphenyl)sulfonyl-3-benzylpiperidine-3-carboxylate
PubChem CID45175121
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Nameethyl 1-(4-acetylphenyl)sulfonyl-3-benzylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C(C)=O)cc2)C1
InChIInChI=1S/C23H27NO5S/c1-3-29-22(26)23(16-19-8-5-4-6-9-19)14-7-15-24(17-23)30(27,28)21-12-10-20(11-13-21)18(2)25/h4-6,8-13H,3,7,14-17H2,1-2H3
InChIKeyXCGUKCCARLLFPF-UHFFFAOYSA-N
XLogP3.47
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-acetylphenyl)sulfonyl-3-benzylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-acetylphenyl)sulfonyl-3-benzylpiperidine-3-carboxylate (CID 45175121) is ethyl 1-(4-acetylphenyl)sulfonyl-3-benzylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-acetylphenyl)sulfonyl-3-benzylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-acetylphenyl)sulfonyl-3-benzylpiperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C(C)=O)cc2)C1.
What is the InChIKey of ethyl 1-(4-acetylphenyl)sulfonyl-3-benzylpiperidine-3-carboxylate?
The InChIKey is XCGUKCCARLLFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-3-29-22(26)23(16-19-8-5-4-6-9-19)14-7-15-24(17-23)30(27,28)21-12-10-20(11-13-21)18(2)25/h4-6,8-13H,3,7,14-17H2,1-2H3.
What are the key properties of ethyl 1-(4-acetylphenyl)sulfonyl-3-benzylpiperidine-3-carboxylate?
ethyl 1-(4-acetylphenyl)sulfonyl-3-benzylpiperidine-3-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-acetylphenyl)sulfonyl-3-benzylpiperidine-3-carboxylate is sourced from PubChem (CID 45175121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).