[2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate

C18H16N2O5S — CID 8855154

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H16N2O5S/c1-2-26(23,24)16-10-6-4-8-14(16)18(22)25-12-17(21)20-15-9-5-3-7-13(15)11-19/h3-10H,2,12H2,1H3,(H,20,21)
InChIKeyXEHBAAHDFNWPMS-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.15
Rot. Bonds6

About [2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate

[2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate (PubChem CID 8855154) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
PubChem CID8855154
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
SMILESCCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1ccccc1C#N
InChIInChI=1S/C18H16N2O5S/c1-2-26(23,24)16-10-6-4-8-14(16)18(22)25-12-17(21)20-15-9-5-3-7-13(15)11-19/h3-10H,2,12H2,1H3,(H,20,21)
InChIKeyXEHBAAHDFNWPMS-UHFFFAOYSA-N
XLogP2.15
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855243
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855049
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8856113
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855380
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855189
[2-(2-cyanoanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812305
[2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2454944
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855185
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619878
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8854981
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 7521413
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564011

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate (CID 8855154) is [2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate is CCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1ccccc1C#N.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate?
The InChIKey is XEHBAAHDFNWPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-2-26(23,24)16-10-6-4-8-14(16)18(22)25-12-17(21)20-15-9-5-3-7-13(15)11-19/h3-10H,2,12H2,1H3,(H,20,21).
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate?
[2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate has a molecular weight of 372.40 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] 2-ethylsulfonylbenzoate is sourced from PubChem (CID 8855154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).