[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

C21H25ClN2O8S — CID 3907126

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc(OC)c1OC
InChIInChI=1S/C21H25ClN2O8S/c1-24(2)33(27,28)18-11-14(6-7-15(18)22)23-19(25)12-32-20(26)10-13-8-16(29-3)21(31-5)17(9-13)30-4/h6-9,11H,10,12H2,1-5H3,(H,23,25)
InChIKeyAQMOJFPBWHJYLY-UHFFFAOYSA-N
MW500.96 g/mol
LogP2.34
Rot. Bonds10

About [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (PubChem CID 3907126) has the molecular formula C21H25ClN2O8S and a molecular weight of 500.96 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
PubChem CID3907126
Molecular FormulaC21H25ClN2O8S
Molecular Weight500.96 g/mol
Exact Mass500.10
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
SMILESCOc1cc(CC(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc(OC)c1OC
InChIInChI=1S/C21H25ClN2O8S/c1-24(2)33(27,28)18-11-14(6-7-15(18)22)23-19(25)12-32-20(26)10-13-8-16(29-3)21(31-5)17(9-13)30-4/h6-9,11H,10,12H2,1-5H3,(H,23,25)
InChIKeyAQMOJFPBWHJYLY-UHFFFAOYSA-N
XLogP2.34
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 42014793
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 3282843
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 29142847
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2573629
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46626719
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513385
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2573563
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2334921
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42965162
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 3924121
4-chloro-3-(dimethylsulfamoyl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26102014
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
CID 42968121

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate (CID 3907126) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is COc1cc(CC(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc(OC)c1OC.
What is the InChIKey of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
The InChIKey is AQMOJFPBWHJYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O8S/c1-24(2)33(27,28)18-11-14(6-7-15(18)22)23-19(25)12-32-20(26)10-13-8-16(29-3)21(31-5)17(9-13)30-4/h6-9,11H,10,12H2,1-5H3,(H,23,25).
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate has a molecular weight of 500.96 g/mol, XLogP of 2.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate is sourced from PubChem (CID 3907126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).