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

C22H24ClNO6S — CID 16560470

IUPAC[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)OC(C)C(=O)c3ccc(Cl)cc3)c2)CC(C)O1
InChIInChI=1S/C22H24ClNO6S/c1-14-12-24(13-15(2)29-14)31(27,28)20-6-4-5-18(11-20)22(26)30-16(3)21(25)17-7-9-19(23)10-8-17/h4-11,14-16H,12-13H2,1-3H3
InChIKeyOCYUDEOIJBPGJV-UHFFFAOYSA-N
MW465.96 g/mol
LogP3.57
Rot. Bonds6

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

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 16560470) has the molecular formula C22H24ClNO6S and a molecular weight of 465.96 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
PubChem CID16560470
Molecular FormulaC22H24ClNO6S
Molecular Weight465.96 g/mol
Exact Mass465.10
IUPAC Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
SMILESCC1CN(S(=O)(=O)c2cccc(C(=O)OC(C)C(=O)c3ccc(Cl)cc3)c2)CC(C)O1
InChIInChI=1S/C22H24ClNO6S/c1-14-12-24(13-15(2)29-14)31(27,28)20-6-4-5-18(11-20)22(26)30-16(3)21(25)17-7-9-19(23)10-8-17/h4-11,14-16H,12-13H2,1-3H3
InChIKeyOCYUDEOIJBPGJV-UHFFFAOYSA-N
XLogP3.57
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chlorophenyl) 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8764523
[(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 25398309
[(1S)-2-oxo-1,2-diphenylethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 51695432
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 41152208
2-(4-chlorophenoxy)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 26462444
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 51437066
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 55314387
[(2S)-1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 99852184
N-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26087542
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525951
[2-(2,5-dichlorophenyl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 23935542
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 16560470) is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.
What is the SMILES notation for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The canonical SMILES for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CC1CN(S(=O)(=O)c2cccc(C(=O)OC(C)C(=O)c3ccc(Cl)cc3)c2)CC(C)O1.
What is the InChIKey of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
The InChIKey is OCYUDEOIJBPGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO6S/c1-14-12-24(13-15(2)29-14)31(27,28)20-6-4-5-18(11-20)22(26)30-16(3)21(25)17-7-9-19(23)10-8-17/h4-11,14-16H,12-13H2,1-3H3.
What are the key properties of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 465.96 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 16560470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).