[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate

C18H17Cl2NO3S — CID 7701712

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
SMILESCc1cc(C)cc(NC(=O)COC(=O)CSc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C18H17Cl2NO3S/c1-11-5-12(2)7-14(6-11)21-17(22)9-24-18(23)10-25-16-8-13(19)3-4-15(16)20/h3-8H,9-10H2,1-2H3,(H,21,22)
InChIKeyNWUQTLRCBIBRLI-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.88
Rot. Bonds6

About [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate (PubChem CID 7701712) has the molecular formula C18H17Cl2NO3S and a molecular weight of 398.31 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
PubChem CID7701712
Molecular FormulaC18H17Cl2NO3S
Molecular Weight398.31 g/mol
Exact Mass397.03
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
SMILESCc1cc(C)cc(NC(=O)COC(=O)CSc2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C18H17Cl2NO3S/c1-11-5-12(2)7-14(6-11)21-17(22)9-24-18(23)10-25-16-8-13(19)3-4-15(16)20/h3-8H,9-10H2,1-2H3,(H,21,22)
InChIKeyNWUQTLRCBIBRLI-UHFFFAOYSA-N
XLogP4.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-anilino-2-oxoethyl) 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701715
[2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889811
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 7995999
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701704
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 23966002
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 9167168
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701533
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8548310
[2-(2-cyanoanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701692
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229656
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701760
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354922

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate (CID 7701712) is [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate is Cc1cc(C)cc(NC(=O)COC(=O)CSc2cc(Cl)ccc2Cl)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate?
The InChIKey is NWUQTLRCBIBRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3S/c1-11-5-12(2)7-14(6-11)21-17(22)9-24-18(23)10-25-16-8-13(19)3-4-15(16)20/h3-8H,9-10H2,1-2H3,(H,21,22).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate?
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate has a molecular weight of 398.31 g/mol, XLogP of 4.88, 6 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-(2,5-dichlorophenyl)sulfanylacetate is sourced from PubChem (CID 7701712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).