4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate

C20H22N2O7S — CID 16506458

IUPAC4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C20H22N2O7S/c1-13-5-10-16(11-17(13)30(26,27)22(2)3)21-18(23)12-29-20(25)15-8-6-14(7-9-15)19(24)28-4/h5-11H,12H2,1-4H3,(H,21,23)
InChIKeyXAZLNFUVZUAVTP-UHFFFAOYSA-N
MW434.47 g/mol
LogP1.83
Rot. Bonds7

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

4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 16506458) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is 4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID16506458
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C20H22N2O7S/c1-13-5-10-16(11-17(13)30(26,27)22(2)3)21-18(23)12-29-20(25)15-8-6-14(7-9-15)19(24)28-4/h5-11H,12H2,1-4H3,(H,21,23)
InChIKeyXAZLNFUVZUAVTP-UHFFFAOYSA-N
XLogP1.83
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 18149649
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-pyrazol-1-ylbenzoate
CID 16559005
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513385
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 16542330
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46626719
methyl 4-[[3-(dimethylsulfamoyl)-4-methylbenzoyl]amino]benzoate
CID 110295930
2-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-O-methyl 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 30208336
1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 41447276
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 55367935
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(4-methylphenoxy)acetamide
CID 26522302
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55305613
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35590082

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 16506458) is 4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1.
What is the InChIKey of 4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is XAZLNFUVZUAVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-13-5-10-16(11-17(13)30(26,27)22(2)3)21-18(23)12-29-20(25)15-8-6-14(7-9-15)19(24)28-4/h5-11H,12H2,1-4H3,(H,21,23).
What are the key properties of 4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 434.47 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 16506458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).