[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate

C20H21F3N2O5S — CID 5017132

IUPAC[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O5S/c1-12-5-10-16(31(28,29)25(3)4)11-17(12)24-18(26)13(2)30-19(27)14-6-8-15(9-7-14)20(21,22)23/h5-11,13H,1-4H3,(H,24,26)
InChIKeyMQWWYZPMKNFCGY-UHFFFAOYSA-N
MW458.46 g/mol
LogP3.45
Rot. Bonds6

About [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate

[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate (PubChem CID 5017132) has the molecular formula C20H21F3N2O5S and a molecular weight of 458.46 g/mol. Its IUPAC name is [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
PubChem CID5017132
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC Name[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O5S/c1-12-5-10-16(31(28,29)25(3)4)11-17(12)24-18(26)13(2)30-19(27)14-6-8-15(9-7-14)20(21,22)23/h5-11,13H,1-4H3,(H,24,26)
InChIKeyMQWWYZPMKNFCGY-UHFFFAOYSA-N
XLogP3.45
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 41293152
[(2S)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7825203
[(2R)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7825202
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 16523214
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 16528277
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 16531533
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-(trifluoromethoxy)benzamide
CID 3488603
[(2R)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 7859718
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 55418987
(2S)-2-chloro-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 7063279
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate
CID 42920800
[(2S)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate
CID 35192808

Frequently Asked Questions

What is the IUPAC name of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate (CID 5017132) is [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C(C)OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is MQWWYZPMKNFCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5S/c1-12-5-10-16(31(28,29)25(3)4)11-17(12)24-18(26)13(2)30-19(27)14-6-8-15(9-7-14)20(21,22)23/h5-11,13H,1-4H3,(H,24,26).
What are the key properties of [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate?
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 458.46 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 5017132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).