ethyl 1-(4-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate

C22H25NO5S — CID 22331031

IUPACethyl 1-(4-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C22H25NO5S/c1-3-28-21(25)22(19-7-5-4-6-8-19)13-15-23(16-14-22)29(26,27)20-11-9-18(10-12-20)17(2)24/h4-12H,3,13-16H2,1-2H3
InChIKeyLVHOJMADUIXFKG-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.17
Rot. Bonds6

About ethyl 1-(4-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate

ethyl 1-(4-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate (PubChem CID 22331031) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is ethyl 1-(4-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
PubChem CID22331031
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Nameethyl 1-(4-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C22H25NO5S/c1-3-28-21(25)22(19-7-5-4-6-8-19)13-15-23(16-14-22)29(26,27)20-11-9-18(10-12-20)17(2)24/h4-12H,3,13-16H2,1-2H3
InChIKeyLVHOJMADUIXFKG-UHFFFAOYSA-N
XLogP3.17
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.17
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-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate (CID 22331031) is ethyl 1-(4-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1.
What is the InChIKey of ethyl 1-(4-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
The InChIKey is LVHOJMADUIXFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-3-28-21(25)22(19-7-5-4-6-8-19)13-15-23(16-14-22)29(26,27)20-11-9-18(10-12-20)17(2)24/h4-12H,3,13-16H2,1-2H3.
What are the key properties of ethyl 1-(4-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate?
ethyl 1-(4-acetylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate has a molecular weight of 415.51 g/mol, XLogP of 3.17, 6 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-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 22331031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).