[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate

C25H25NO3S — CID 7794252

IUPAC[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)COC(=O)c3ccc(C)c(C)c3)cc2)c1
InChIInChI=1S/C25H25NO3S/c1-16-5-6-18(3)23(13-16)30-22-11-9-21(10-12-22)26-24(27)15-29-25(28)20-8-7-17(2)19(4)14-20/h5-14H,15H2,1-4H3,(H,26,27)
InChIKeyNDJRAANLQYBCCA-UHFFFAOYSA-N
MW419.55 g/mol
LogP5.87
Rot. Bonds6

About [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate

[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate (PubChem CID 7794252) has the molecular formula C25H25NO3S and a molecular weight of 419.55 g/mol. Its IUPAC name is [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate
PubChem CID7794252
Molecular FormulaC25H25NO3S
Molecular Weight419.55 g/mol
Exact Mass419.16
IUPAC Name[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)COC(=O)c3ccc(C)c(C)c3)cc2)c1
InChIInChI=1S/C25H25NO3S/c1-16-5-6-18(3)23(13-16)30-22-11-9-21(10-12-22)26-24(27)15-29-25(28)20-8-7-17(2)19(4)14-20/h5-14H,15H2,1-4H3,(H,26,27)
InChIKeyNDJRAANLQYBCCA-UHFFFAOYSA-N
XLogP5.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
CID 7776150
(2-anilino-2-oxoethyl) 3,4-dimethylbenzoate
CID 725026
[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17423458
ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate
CID 18277337
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 2562809
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860570
[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] propanoate
CID 7851395
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507934
[2-(3,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980738
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7560345
[2-[4-(3,4-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
CID 8018940

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate?
The IUPAC name of [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate (CID 7794252) is [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate is Cc1ccc(C)c(Sc2ccc(NC(=O)COC(=O)c3ccc(C)c(C)c3)cc2)c1.
What is the InChIKey of [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate?
The InChIKey is NDJRAANLQYBCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3S/c1-16-5-6-18(3)23(13-16)30-22-11-9-21(10-12-22)26-24(27)15-29-25(28)20-8-7-17(2)19(4)14-20/h5-14H,15H2,1-4H3,(H,26,27).
What are the key properties of [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate?
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate has a molecular weight of 419.55 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 7794252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).