[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate

C18H18ClNO5S — CID 8855049

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C18H18ClNO5S/c1-3-26(23,24)16-10-5-4-7-13(16)18(22)25-11-17(21)20-15-9-6-8-14(19)12(15)2/h4-10H,3,11H2,1-2H3,(H,20,21)
InChIKeyMDVKYKQSBCJREW-UHFFFAOYSA-N
MW395.86 g/mol
LogP3.24
Rot. Bonds6

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate (PubChem CID 8855049) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
PubChem CID8855049
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C18H18ClNO5S/c1-3-26(23,24)16-10-5-4-7-13(16)18(22)25-11-17(21)20-15-9-6-8-14(19)12(15)2/h4-10H,3,11H2,1-2H3,(H,20,21)
InChIKeyMDVKYKQSBCJREW-UHFFFAOYSA-N
XLogP3.24
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485087
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8856113
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-phenylbenzoate
CID 7229184
[2-(2-ethoxyanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855243
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855154
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 46610007
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812297
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855189
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 3395817
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536642
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911694
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate (CID 8855049) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate?
The InChIKey is MDVKYKQSBCJREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-3-26(23,24)16-10-5-4-7-13(16)18(22)25-11-17(21)20-15-9-6-8-14(19)12(15)2/h4-10H,3,11H2,1-2H3,(H,20,21).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate has a molecular weight of 395.86 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate is sourced from PubChem (CID 8855049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).