[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate

C22H25NO6S — CID 3380710

IUPAC[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1C
InChIInChI=1S/C22H25NO6S/c1-15-11-17(3)20(12-16(15)2)21(24)14-29-22(25)18-5-4-6-19(13-18)30(26,27)23-7-9-28-10-8-23/h4-6,11-13H,7-10,14H2,1-3H3
InChIKeyYRAKJOMBTLLAMF-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.67
Rot. Bonds6

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 3380710) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate
PubChem CID3380710
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1C
InChIInChI=1S/C22H25NO6S/c1-15-11-17(3)20(12-16(15)2)21(24)14-29-22(25)18-5-4-6-19(13-18)30(26,27)23-7-9-28-10-8-23/h4-6,11-13H,7-10,14H2,1-3H3
InChIKeyYRAKJOMBTLLAMF-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-(2,5-Dimethylphenyl)-2-oxoethyl [(phenylsulfonyl)amino]acetate
CID 1613180
[2-Oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2437308
(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
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3879364
(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
(4-Tert-butylphenyl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 16304810

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate (CID 3380710) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate is Cc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1C.
What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is YRAKJOMBTLLAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-15-11-17(3)20(12-16(15)2)21(24)14-29-22(25)18-5-4-6-19(13-18)30(26,27)23-7-9-28-10-8-23/h4-6,11-13H,7-10,14H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate?
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 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-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3380710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).