[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate

C21H26N2O6S — CID 3957954

IUPAC[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C21H26N2O6S/c1-15-5-9-17(13-19(15)30(26,27)23(2)3)22-20(24)14-29-21(25)12-8-16-6-10-18(28-4)11-7-16/h5-7,9-11,13H,8,12,14H2,1-4H3,(H,22,24)
InChIKeyZCNGOSBFXUTNIN-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.37
Rot. Bonds9

About [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate

[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate (PubChem CID 3957954) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
PubChem CID3957954
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1
InChIInChI=1S/C21H26N2O6S/c1-15-5-9-17(13-19(15)30(26,27)23(2)3)22-20(24)14-29-21(25)12-8-16-6-10-18(28-4)11-7-16/h5-7,9-11,13H,8,12,14H2,1-4H3,(H,22,24)
InChIKeyZCNGOSBFXUTNIN-UHFFFAOYSA-N
XLogP2.37
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate (CID 3957954) is [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
The InChIKey is ZCNGOSBFXUTNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-15-5-9-17(13-19(15)30(26,27)23(2)3)22-20(24)14-29-21(25)12-8-16-6-10-18(28-4)11-7-16/h5-7,9-11,13H,8,12,14H2,1-4H3,(H,22,24).
What are the key properties of [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate?
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate has a molecular weight of 434.51 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 3957954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).