[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C23H27ClN2O6S — CID 55314387

IUPAC[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(C)c3ccc(Cl)cc3)c2)CC(C)O1
InChIInChI=1S/C23H27ClN2O6S/c1-15-12-26(13-16(2)32-15)33(29,30)21-6-4-5-19(11-21)23(28)31-14-22(27)25-17(3)18-7-9-20(24)10-8-18/h4-11,15-17H,12-14H2,1-3H3,(H,25,27)
InChIKeyLACPTBOGIVDPBC-UHFFFAOYSA-N
MW495.00 g/mol
LogP3.17
Rot. Bonds7

About [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 55314387) has the molecular formula C23H27ClN2O6S and a molecular weight of 495.00 g/mol. Its IUPAC name is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID55314387
Molecular FormulaC23H27ClN2O6S
Molecular Weight495.00 g/mol
Exact Mass494.13
IUPAC Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(C)c3ccc(Cl)cc3)c2)CC(C)O1
InChIInChI=1S/C23H27ClN2O6S/c1-15-12-26(13-16(2)32-15)33(29,30)21-6-4-5-19(11-21)23(28)31-14-22(27)25-17(3)18-7-9-20(24)10-8-18/h4-11,15-17H,12-14H2,1-3H3,(H,25,27)
InChIKeyLACPTBOGIVDPBC-UHFFFAOYSA-N
XLogP3.17
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525930
[2-(methylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525926
[2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 23935542
(4-chlorophenyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764523
2-(4-chlorophenoxy)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 26462444
[2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661075
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16560470
[2-(dimethylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661032
propyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46544170
[2-(diethylamino)-2-oxoethyl] 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661064
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 25426326
(2-oxo-2-piperidin-1-ylethyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661178

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 55314387) is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CC1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(C)c3ccc(Cl)cc3)c2)CC(C)O1.
What is the InChIKey of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is LACPTBOGIVDPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O6S/c1-15-12-26(13-16(2)32-15)33(29,30)21-6-4-5-19(11-21)23(28)31-14-22(27)25-17(3)18-7-9-20(24)10-8-18/h4-11,15-17H,12-14H2,1-3H3,(H,25,27).
What are the key properties of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 495.00 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 55314387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).