[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate

C31H34N2O5S — CID 23991253

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C31H34N2O5S/c34-30(26-16-14-25(15-17-26)24-8-3-1-4-9-24)23-38-31(35)27-10-7-13-29(22-27)39(36,37)33-20-18-32(19-21-33)28-11-5-2-6-12-28/h2,5-7,10-17,22,24H,1,3-4,8-9,18-21,23H2
InChIKeyBIVJILVLWKBEJM-UHFFFAOYSA-N
MW546.69 g/mol
LogP5.28
Rot. Bonds8

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 23991253) has the molecular formula C31H34N2O5S and a molecular weight of 546.69 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
PubChem CID23991253
Molecular FormulaC31H34N2O5S
Molecular Weight546.69 g/mol
Exact Mass546.22
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C31H34N2O5S/c34-30(26-16-14-25(15-17-26)24-8-3-1-4-9-24)23-38-31(35)27-10-7-13-29(22-27)39(36,37)33-20-18-32(19-21-33)28-11-5-2-6-12-28/h2,5-7,10-17,22,24H,1,3-4,8-9,18-21,23H2
InChIKeyBIVJILVLWKBEJM-UHFFFAOYSA-N
XLogP5.28
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 3997884
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 23936818
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 16534227
phenacyl 3-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 2908186
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 41124161
phenacyl 3-morpholin-4-ylsulfonylbenzoate
CID 1124162
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 4673675
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-chlorobenzoate
CID 1327389
[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3667675
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510945
(4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 18230397

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate (CID 23991253) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is BIVJILVLWKBEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5S/c34-30(26-16-14-25(15-17-26)24-8-3-1-4-9-24)23-38-31(35)27-10-7-13-29(22-27)39(36,37)33-20-18-32(19-21-33)28-11-5-2-6-12-28/h2,5-7,10-17,22,24H,1,3-4,8-9,18-21,23H2.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 546.69 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 23991253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).