[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate

C21H26N2O7S — CID 3282843

IUPAC[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1OC
InChIInChI=1S/C21H26N2O7S/c1-14-6-8-16(12-19(14)31(26,27)23(2)3)22-20(24)13-30-21(25)11-15-7-9-17(28-4)18(10-15)29-5/h6-10,12H,11,13H2,1-5H3,(H,22,24)
InChIKeyADPYOFUVYRMPGF-UHFFFAOYSA-N
MW450.51 g/mol
LogP1.99
Rot. Bonds9

About [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 3282843) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID3282843
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1OC
InChIInChI=1S/C21H26N2O7S/c1-14-6-8-16(12-19(14)31(26,27)23(2)3)22-20(24)13-30-21(25)11-15-7-9-17(28-4)18(10-15)29-5/h6-10,12H,11,13H2,1-5H3,(H,22,24)
InChIKeyADPYOFUVYRMPGF-UHFFFAOYSA-N
XLogP1.99
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 42014793
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-methoxy-4-methylphenoxy)acetamide
CID 18166231
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 3907126
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 55314759
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 35590082
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766635
4-O-[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506458
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823029
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968961
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(3-methoxyphenyl)acetamide
CID 3932456
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513385
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7604330

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate (CID 3282843) is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1OC.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is ADPYOFUVYRMPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S/c1-14-6-8-16(12-19(14)31(26,27)23(2)3)22-20(24)13-30-21(25)11-15-7-9-17(28-4)18(10-15)29-5/h6-10,12H,11,13H2,1-5H3,(H,22,24).
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate?
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 450.51 g/mol, XLogP of 1.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 3282843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).