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

C18H18ClNO3S — CID 8013094

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H18ClNO3S/c1-11-6-12(2)8-13(7-11)20-17(21)10-23-18(22)15-9-14(24-3)4-5-16(15)19/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyDREQDDCHXMAWCC-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.47
Rot. Bonds5

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

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 8013094) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID8013094
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H18ClNO3S/c1-11-6-12(2)8-13(7-11)20-17(21)10-23-18(22)15-9-14(24-3)4-5-16(15)19/h4-9H,10H2,1-3H3,(H,20,21)
InChIKeyDREQDDCHXMAWCC-UHFFFAOYSA-N
XLogP4.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2389590
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507934
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate
CID 2624378
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 32689875
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768942
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 26165035
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 3499392
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8012277
2-O-[2-(3,5-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505497
[2-oxo-2-(2-phenylethylamino)ethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2346651
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349892
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521191

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (CID 8013094) is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is DREQDDCHXMAWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-11-6-12(2)8-13(7-11)20-17(21)10-23-18(22)15-9-14(24-3)4-5-16(15)19/h4-9H,10H2,1-3H3,(H,20,21).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 363.87 g/mol, XLogP of 4.47, 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] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 8013094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).