[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate

C19H21FN2O5S — CID 9386933

IUPAC[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1F
InChIInChI=1S/C19H21FN2O5S/c1-12-8-9-14(10-17(12)20)19(24)27-13(2)18(23)21-15-6-5-7-16(11-15)28(25,26)22(3)4/h5-11,13H,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyGMTLHFNHZINUCL-ZDUSSCGKSA-N
MW408.45 g/mol
LogP2.57
Rot. Bonds6

About [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate

[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate (PubChem CID 9386933) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
PubChem CID9386933
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1F
InChIInChI=1S/C19H21FN2O5S/c1-12-8-9-14(10-17(12)20)19(24)27-13(2)18(23)21-15-6-5-7-16(11-15)28(25,26)22(3)4/h5-11,13H,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyGMTLHFNHZINUCL-ZDUSSCGKSA-N
XLogP2.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate with MolForge

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Related Compounds

[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7790183
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864249
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018615
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 8647619
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666557
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386558
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7666755
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960663
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568279
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-(methanesulfonamido)benzoate
CID 41432182
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950162

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate (CID 9386933) is [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1F.
What is the InChIKey of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate?
The InChIKey is GMTLHFNHZINUCL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-12-8-9-14(10-17(12)20)19(24)27-13(2)18(23)21-15-6-5-7-16(11-15)28(25,26)22(3)4/h5-11,13H,1-4H3,(H,21,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate?
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate has a molecular weight of 408.45 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).