[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate

C27H33NO5S — CID 3997884

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H33NO5S/c29-26(23-15-13-22(14-16-23)21-9-4-3-5-10-21)20-33-27(30)24-11-8-12-25(19-24)34(31,32)28-17-6-1-2-7-18-28/h8,11-16,19,21H,1-7,9-10,17-18,20H2
InChIKeyPFOZVWBPTBPPJF-UHFFFAOYSA-N
MW483.63 g/mol
LogP5.34
Rot. Bonds7

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 3997884) has the molecular formula C27H33NO5S and a molecular weight of 483.63 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID3997884
Molecular FormulaC27H33NO5S
Molecular Weight483.63 g/mol
Exact Mass483.21
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H33NO5S/c29-26(23-15-13-22(14-16-23)21-9-4-3-5-10-21)20-33-27(30)24-11-8-12-25(19-24)34(31,32)28-17-6-1-2-7-18-28/h8,11-16,19,21H,1-7,9-10,17-18,20H2
InChIKeyPFOZVWBPTBPPJF-UHFFFAOYSA-N
XLogP5.34
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 23991253
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 23936818
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 2908186
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510945
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-chlorobenzoate
CID 1327389
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 4673675
[2-(cyclopropylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511239
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4038938
phenacyl 3-morpholin-4-ylsulfonylbenzoate
CID 1124162
[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3667675
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829746

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate (CID 3997884) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is PFOZVWBPTBPPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5S/c29-26(23-15-13-22(14-16-23)21-9-4-3-5-10-21)20-33-27(30)24-11-8-12-25(19-24)34(31,32)28-17-6-1-2-7-18-28/h8,11-16,19,21H,1-7,9-10,17-18,20H2.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 483.63 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 3997884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).