[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate

C24H22ClNO4S — CID 55497579

IUPAC[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate
SMILESCc1ccc(NC(=O)C(OC(=O)c2cccc(CS(C)=O)c2)c2ccccc2)cc1Cl
InChIInChI=1S/C24H22ClNO4S/c1-16-11-12-20(14-21(16)25)26-23(27)22(18-8-4-3-5-9-18)30-24(28)19-10-6-7-17(13-19)15-31(2)29/h3-14,22H,15H2,1-2H3,(H,26,27)
InChIKeyMPYCEUIHEOFFNE-UHFFFAOYSA-N
MW455.96 g/mol
LogP5.06
Rot. Bonds7

About [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate

[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate (PubChem CID 55497579) has the molecular formula C24H22ClNO4S and a molecular weight of 455.96 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate
PubChem CID55497579
Molecular FormulaC24H22ClNO4S
Molecular Weight455.96 g/mol
Exact Mass455.10
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate
SMILESCc1ccc(NC(=O)C(OC(=O)c2cccc(CS(C)=O)c2)c2ccccc2)cc1Cl
InChIInChI=1S/C24H22ClNO4S/c1-16-11-12-20(14-21(16)25)26-23(27)22(18-8-4-3-5-9-18)30-24(28)19-10-6-7-17(13-19)15-31(2)29/h3-14,22H,15H2,1-2H3,(H,26,27)
InChIKeyMPYCEUIHEOFFNE-UHFFFAOYSA-N
XLogP5.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.96
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate with MolForge

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Related Compounds

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 2427062
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
3-[[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfinylmethyl]benzoic acid
CID 123109634
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631518
[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083766
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083767
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 3898341
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate
CID 55497357
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-(methoxymethyl)benzoate
CID 9065094
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7789747
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate
CID 55497122
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 26916536

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate (CID 55497579) is [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate is Cc1ccc(NC(=O)C(OC(=O)c2cccc(CS(C)=O)c2)c2ccccc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate?
The InChIKey is MPYCEUIHEOFFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4S/c1-16-11-12-20(14-21(16)25)26-23(27)22(18-8-4-3-5-9-18)30-24(28)19-10-6-7-17(13-19)15-31(2)29/h3-14,22H,15H2,1-2H3,(H,26,27).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate?
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate has a molecular weight of 455.96 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate is sourced from PubChem (CID 55497579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).