[2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate

C18H19NO3S — CID 8507934

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C18H19NO3S/c1-12-8-13(2)10-15(9-12)19-17(20)11-22-18(21)14-4-6-16(23-3)7-5-14/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeySGTMGHWUDNZKSK-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.82
Rot. Bonds5

About [2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate

[2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate (PubChem CID 8507934) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
PubChem CID8507934
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C18H19NO3S/c1-12-8-13(2)10-15(9-12)19-17(20)11-22-18(21)14-4-6-16(23-3)7-5-14/h4-10H,11H2,1-3H3,(H,19,20)
InChIKeySGTMGHWUDNZKSK-UHFFFAOYSA-N
XLogP3.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013094
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507903
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519415
[2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55490603
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507889
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507633
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507950
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55999950
2-O-[2-(3,5-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505497
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349892
[2-(4-methylsulfanylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 41163177

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate (CID 8507934) is [2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The InChIKey is SGTMGHWUDNZKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-12-8-13(2)10-15(9-12)19-17(20)11-22-18(21)14-4-6-16(23-3)7-5-14/h4-10H,11H2,1-3H3,(H,19,20).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate has a molecular weight of 329.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8507934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).