[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate

C19H21NO3S — CID 7851395

IUPAC[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1ccc(Sc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C19H21NO3S/c1-4-19(22)23-12-18(21)20-15-6-9-16(10-7-15)24-17-8-5-13(2)14(3)11-17/h5-11H,4,12H2,1-3H3,(H,20,21)
InChIKeySAWOBCPRYWIYQB-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.35
Rot. Bonds6

About [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate

[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate (PubChem CID 7851395) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate.

Molecular Properties

Compound Name[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate
PubChem CID7851395
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate
SMILESCCC(=O)OCC(=O)Nc1ccc(Sc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C19H21NO3S/c1-4-19(22)23-12-18(21)20-15-6-9-16(10-7-15)24-17-8-5-13(2)14(3)11-17/h5-11H,4,12H2,1-3H3,(H,20,21)
InChIKeySAWOBCPRYWIYQB-UHFFFAOYSA-N
XLogP4.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
CID 8018940
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-methoxyacetamide
CID 17488047
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 7925162
2-(3,4-dimethylphenoxy)-N-(4-phenylsulfanylphenyl)acetamide
CID 1121779
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352683
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
CID 7776150
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
CID 4138289
[2-(4-methoxyanilino)-2-oxoethyl] propanoate
CID 7851370
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794252
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-dimethylphenyl)sulfanylphenyl]acetamide
CID 8010825
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829227

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate?
The IUPAC name of [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate (CID 7851395) is [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate.
What is the SMILES notation for [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate?
The canonical SMILES for [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate is CCC(=O)OCC(=O)Nc1ccc(Sc2ccc(C)c(C)c2)cc1.
What is the InChIKey of [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate?
The InChIKey is SAWOBCPRYWIYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-4-19(22)23-12-18(21)20-15-6-9-16(10-7-15)24-17-8-5-13(2)14(3)11-17/h5-11H,4,12H2,1-3H3,(H,20,21).
What are the key properties of [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate?
[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate has a molecular weight of 343.45 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate is sourced from PubChem (CID 7851395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).