[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate

C18H18FNO4S — CID 11938861

IUPAC[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2[S@](C)=O)cc1F
InChIInChI=1S/C18H18FNO4S/c1-11-8-9-13(10-15(11)19)20-17(21)12(2)24-18(22)14-6-4-5-7-16(14)25(3)23/h4-10,12H,1-3H3,(H,20,21)/t12-,25-/m0/s1
InChIKeyRFUDETADKJOVHQ-VDBVYFBLSA-N
MW363.41 g/mol
LogP3.06
Rot. Bonds5

About [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate

[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate (PubChem CID 11938861) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
PubChem CID11938861
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Name[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
SMILESCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2[S@](C)=O)cc1F
InChIInChI=1S/C18H18FNO4S/c1-11-8-9-13(10-15(11)19)20-17(21)12(2)24-18(22)14-6-4-5-7-16(14)25(3)23/h4-10,12H,1-3H3,(H,20,21)/t12-,25-/m0/s1
InChIKeyRFUDETADKJOVHQ-VDBVYFBLSA-N
XLogP3.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate with MolForge

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Related Compounds

[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938848
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926871
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926872
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11927219
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926974
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926992
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091800
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938774
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927263
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926892
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148864
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927126

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
The IUPAC name of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate (CID 11938861) is [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate.
What is the SMILES notation for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
The canonical SMILES for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate is Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccccc2[S@](C)=O)cc1F.
What is the InChIKey of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
The InChIKey is RFUDETADKJOVHQ-VDBVYFBLSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-11-8-9-13(10-15(11)19)20-17(21)12(2)24-18(22)14-6-4-5-7-16(14)25(3)23/h4-10,12H,1-3H3,(H,20,21)/t12-,25-/m0/s1.
What are the key properties of [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate?
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate has a molecular weight of 363.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate is sourced from PubChem (CID 11938861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).