[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate

C17H13ClN2O4S — CID 11927109

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
SMILESC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H13ClN2O4S/c1-25(23)15-5-3-2-4-13(15)17(22)24-10-16(21)20-12-7-6-11(9-19)14(18)8-12/h2-8H,10H2,1H3,(H,20,21)/t25-/m0/s1
InChIKeyZQIAUIIOIFGMID-VWLOTQADSA-N
MW376.82 g/mol
LogP2.74
Rot. Bonds5

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate (PubChem CID 11927109) has the molecular formula C17H13ClN2O4S and a molecular weight of 376.82 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
PubChem CID11927109
Molecular FormulaC17H13ClN2O4S
Molecular Weight376.82 g/mol
Exact Mass376.03
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
SMILESC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H13ClN2O4S/c1-25(23)15-5-3-2-4-13(15)17(22)24-10-16(21)20-12-7-6-11(9-19)14(18)8-12/h2-8H,10H2,1H3,(H,20,21)/t25-/m0/s1
InChIKeyZQIAUIIOIFGMID-VWLOTQADSA-N
XLogP2.74
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724580
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927035
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926668
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8020366
[2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate
CID 4828782
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 2600751
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502300
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55308439
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11926927
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132614

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate (CID 11927109) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate is C[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The InChIKey is ZQIAUIIOIFGMID-VWLOTQADSA-N. The full InChI is InChI=1S/C17H13ClN2O4S/c1-25(23)15-5-3-2-4-13(15)17(22)24-10-16(21)20-12-7-6-11(9-19)14(18)8-12/h2-8H,10H2,1H3,(H,20,21)/t25-/m0/s1.
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate has a molecular weight of 376.82 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate is sourced from PubChem (CID 11927109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).