[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate

C21H24N2O6S — CID 17260665

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H24N2O6S/c1-14-4-9-19(12-15(14)2)30(27,28)11-10-21(26)29-13-20(25)23-18-7-5-17(6-8-18)22-16(3)24/h4-9,12H,10-11,13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyCVNODTVHTJBQSV-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.61
Rot. Bonds8

About [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate

[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate (PubChem CID 17260665) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
PubChem CID17260665
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H24N2O6S/c1-14-4-9-19(12-15(14)2)30(27,28)11-10-21(26)29-13-20(25)23-18-7-5-17(6-8-18)22-16(3)24/h4-9,12H,10-11,13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyCVNODTVHTJBQSV-UHFFFAOYSA-N
XLogP2.61
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate with MolForge

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
CID 9067799
(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate
CID 9067779
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
CID 9067784
[2-(4-chloroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 17260548
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7651148
[2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168714
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2646201
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570245
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
[2-(4-acetylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570282
[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168529
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 4785090

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate (CID 17260665) is [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate is CC(=O)Nc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate?
The InChIKey is CVNODTVHTJBQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-14-4-9-19(12-15(14)2)30(27,28)11-10-21(26)29-13-20(25)23-18-7-5-17(6-8-18)22-16(3)24/h4-9,12H,10-11,13H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate?
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate has a molecular weight of 432.50 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate is sourced from PubChem (CID 17260665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).