[2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3,4-dimethoxybenzoate

C22H25NO8S — CID 3244303

IUPAC[2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OC
InChIInChI=1S/C22H25NO8S/c1-15-4-5-16(13-21(15)32(26,27)23-8-10-30-11-9-23)18(24)14-31-22(25)17-6-7-19(28-2)20(12-17)29-3/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyVGADILUQHBTDHB-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.07
Rot. Bonds8

About [2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3,4-dimethoxybenzoate

[2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3,4-dimethoxybenzoate (PubChem CID 3244303) has the molecular formula C22H25NO8S and a molecular weight of 463.51 g/mol. Its IUPAC name is [2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3,4-dimethoxybenzoate
PubChem CID3244303
Molecular FormulaC22H25NO8S
Molecular Weight463.51 g/mol
Exact Mass463.13
IUPAC Name[2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OC
InChIInChI=1S/C22H25NO8S/c1-15-4-5-16(13-21(15)32(26,27)23-8-10-30-11-9-23)18(24)14-31-22(25)17-6-7-19(28-2)20(12-17)29-3/h4-7,12-13H,8-11,14H2,1-3H3
InChIKeyVGADILUQHBTDHB-UHFFFAOYSA-N
XLogP2.07
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3,4-dimethoxybenzoate with MolForge

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Related Compounds

4-Methoxy-3-(morpholine-4-sulfonyl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
CID 1107085
4-Methyl-3-(morpholine-4-sulfonyl)-benzoic acid 2-methoxy-phenyl ester
CID 1315417
3-(Diethylsulfamoyl)benzoic acid [2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] ester
CID 2562489
(3-Fluoro-4-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 2631185
(4-Methylphenyl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 7438553
[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 7448783
(7-Methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4571911
(3,4-Dimethoxyphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 9097064
[2-[4-(2,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 25163057
1,3-Benzodioxol-5-ylmethyl 4-methyl-3-(1-piperidinylsulfonyl)benzoate
CID 1249003
(5-Acetyl-2-methoxyphenyl)methyl 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 5024171
(3-Morpholin-4-ylsulfonylphenyl)methyl 3-methoxy-4-(2-methylpropoxy)benzoate
CID 16301474

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3,4-dimethoxybenzoate?
The IUPAC name of [2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3,4-dimethoxybenzoate (CID 3244303) is [2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OC.
What is the InChIKey of [2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3,4-dimethoxybenzoate?
The InChIKey is VGADILUQHBTDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO8S/c1-15-4-5-16(13-21(15)32(26,27)23-8-10-30-11-9-23)18(24)14-31-22(25)17-6-7-19(28-2)20(12-17)29-3/h4-7,12-13H,8-11,14H2,1-3H3.
What are the key properties of [2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3,4-dimethoxybenzoate?
[2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3,4-dimethoxybenzoate has a molecular weight of 463.51 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxoethyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 3244303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).