[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate

C22H25NO6S — CID 42964870

IUPAC[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)c1
InChIInChI=1S/C22H25NO6S/c1-15-11-16(2)21(17(3)12-15)20(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
InChIKeyZMHKNRMMDWNVCJ-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.67
Rot. Bonds6

About [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate (PubChem CID 42964870) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate
PubChem CID42964870
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate
SMILESCc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)c1
InChIInChI=1S/C22H25NO6S/c1-15-11-16(2)21(17(3)12-15)20(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
InChIKeyZMHKNRMMDWNVCJ-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

phenacyl 3-morpholin-4-ylsulfonylbenzoate
CID 1124162
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
[2-(3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 25044862
[2-(3-fluorophenyl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 8666849
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 2361430
[2-(diethylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699367
(2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 2679308
[2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521666
[2-(carbamoylamino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521625
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 55313549
[2-oxo-2-(propylamino)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699376
(2,6-dichlorophenyl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 3881393

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate (CID 42964870) is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate is Cc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is ZMHKNRMMDWNVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-15-11-16(2)21(17(3)12-15)20(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-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate?
[2-oxo-2-(2,4,6-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-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 42964870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).