[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate

C16H13ClFNO4S — CID 11926732

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[S@@](=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C16H13ClFNO4S/c1-24(22)14-5-3-2-4-11(14)16(21)23-9-15(20)19-13-7-6-10(18)8-12(13)17/h2-8H,9H2,1H3,(H,19,20)/t24-/m1/s1
InChIKeySZPKALARUPTFIX-XMMPIXPASA-N
MW369.80 g/mol
LogP3.01
Rot. Bonds5

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate (PubChem CID 11926732) has the molecular formula C16H13ClFNO4S and a molecular weight of 369.80 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
PubChem CID11926732
Molecular FormulaC16H13ClFNO4S
Molecular Weight369.80 g/mol
Exact Mass369.02
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[S@@](=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C16H13ClFNO4S/c1-24(22)14-5-3-2-4-11(14)16(21)23-9-15(20)19-13-7-6-10(18)8-12(13)17/h2-8H,9H2,1H3,(H,19,20)/t24-/m1/s1
InChIKeySZPKALARUPTFIX-XMMPIXPASA-N
XLogP3.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate
CID 4828782
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11926927
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(2-cyanoacetyl)amino]benzoate
CID 4790190
ethyl 2-[2-(2-chloro-4-fluoroanilino)-2-oxoethoxy]benzoate
CID 7694748
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515992
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926869
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604243
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927109
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927399
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502457

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate (CID 11926732) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate is C[S@@](=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The InChIKey is SZPKALARUPTFIX-XMMPIXPASA-N. The full InChI is InChI=1S/C16H13ClFNO4S/c1-24(22)14-5-3-2-4-11(14)16(21)23-9-15(20)19-13-7-6-10(18)8-12(13)17/h2-8H,9H2,1H3,(H,19,20)/t24-/m1/s1.
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate has a molecular weight of 369.80 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate is sourced from PubChem (CID 11926732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).