[2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C21H21Cl2NO6S — CID 23935542

IUPAC[2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3cc(Cl)ccc3Cl)c2)CC(C)O1
InChIInChI=1S/C21H21Cl2NO6S/c1-13-10-24(11-14(2)30-13)31(27,28)17-5-3-4-15(8-17)21(26)29-12-20(25)18-9-16(22)6-7-19(18)23/h3-9,13-14H,10-12H2,1-2H3
InChIKeyONTMFXLYODRFNU-UHFFFAOYSA-N
MW486.37 g/mol
LogP3.83
Rot. Bonds6

About [2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

[2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 23935542) has the molecular formula C21H21Cl2NO6S and a molecular weight of 486.37 g/mol. Its IUPAC name is [2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID23935542
Molecular FormulaC21H21Cl2NO6S
Molecular Weight486.37 g/mol
Exact Mass485.05
IUPAC Name[2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3cc(Cl)ccc3Cl)c2)CC(C)O1
InChIInChI=1S/C21H21Cl2NO6S/c1-13-10-24(11-14(2)30-13)31(27,28)17-5-3-4-15(8-17)21(26)29-12-20(25)18-9-16(22)6-7-19(18)23/h3-9,13-14H,10-12H2,1-2H3
InChIKeyONTMFXLYODRFNU-UHFFFAOYSA-N
XLogP3.83
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate with MolForge

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661032
[2-(methylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525926
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42984343
2-(4-chlorophenoxy)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 26462444
(4-chlorophenyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764523
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55314387
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-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 23848686
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42983147
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525937
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 23936818

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of [2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 23935542) is [2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for [2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CC1CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3cc(Cl)ccc3Cl)c2)CC(C)O1.
What is the InChIKey of [2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is ONTMFXLYODRFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO6S/c1-13-10-24(11-14(2)30-13)31(27,28)17-5-3-4-15(8-17)21(26)29-12-20(25)18-9-16(22)6-7-19(18)23/h3-9,13-14H,10-12H2,1-2H3.
What are the key properties of [2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
[2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 486.37 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 23935542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).