1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate

C22H24N2O8S — CID 41447276

IUPAC1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C22H24N2O8S/c1-15-3-8-18(13-19(15)33(28,29)24-9-11-31-12-10-24)23-20(25)14-32-22(27)17-6-4-16(5-7-17)21(26)30-2/h3-8,13H,9-12,14H2,1-2H3,(H,23,25)
InChIKeyIZRGITYQBYHGIH-UHFFFAOYSA-N
MW476.51 g/mol
LogP1.60
Rot. Bonds7

About 1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate

1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate (PubChem CID 41447276) has the molecular formula C22H24N2O8S and a molecular weight of 476.51 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
PubChem CID41447276
Molecular FormulaC22H24N2O8S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Name1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C22H24N2O8S/c1-15-3-8-18(13-19(15)33(28,29)24-9-11-31-12-10-24)23-20(25)14-32-22(27)17-6-4-16(5-7-17)21(26)30-2/h3-8,13H,9-12,14H2,1-2H3,(H,23,25)
InChIKeyIZRGITYQBYHGIH-UHFFFAOYSA-N
XLogP1.60
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522358
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate
CID 30967220
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 42962828
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 27985457
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate
CID 55645993
[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 42962844
(2-methoxy-2-oxoethyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568664
2-chloro-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3409401
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 43023467
[2-(4-methoxy-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 42963866
[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 5016661
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] furan-3-carboxylate
CID 26984401

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate (CID 41447276) is 1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of 1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate?
The InChIKey is IZRGITYQBYHGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8S/c1-15-3-8-18(13-19(15)33(28,29)24-9-11-31-12-10-24)23-20(25)14-32-22(27)17-6-4-16(5-7-17)21(26)30-2/h3-8,13H,9-12,14H2,1-2H3,(H,23,25).
What are the key properties of 1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate?
1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate has a molecular weight of 476.51 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 41447276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).