[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C22H25NO6S — CID 3879364

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C22H25NO6S/c1-15-4-5-16(2)19(12-15)20(24)14-29-22(25)18-7-6-17(3)21(13-18)30(26,27)23-8-10-28-11-9-23/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyPGWUCBBTVCNQLA-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.67
Rot. Bonds6

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 3879364) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID3879364
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C22H25NO6S/c1-15-4-5-16(2)19(12-15)20(24)14-29-22(25)18-7-6-17(3)21(13-18)30(26,27)23-8-10-28-11-9-23/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyPGWUCBBTVCNQLA-UHFFFAOYSA-N
XLogP2.67
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-Dimethyl-5-(4-morpholinylsulfonyl)benzoic acid
CID 699559
3-(Morpholine-4-sulfonyl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
CID 1124162
Phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 1117953
[2-Oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2437308
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2587685
(4-Methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2715851
(2-Oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3294241
(2-Oxocyclohexyl) 3-piperidin-1-ylsulfonylbenzoate
CID 3391826
(3-Morpholin-4-ylsulfonylphenyl)methyl 4-cyanobenzoate
CID 8018752
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 16271762
Phenacyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346722
[2-Oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 3380710

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 3879364) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C)c(C(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is PGWUCBBTVCNQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-15-4-5-16(2)19(12-15)20(24)14-29-22(25)18-7-6-17(3)21(13-18)30(26,27)23-8-10-28-11-9-23/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 431.51 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3879364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).