[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate

C19H20ClF3N2O5S — CID 2524429

IUPAC[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c(C)n1CC(F)(F)F
InChIInChI=1S/C19H20ClF3N2O5S/c1-11-7-14(12(2)25(11)10-19(21,22)23)17(26)9-30-18(27)15-8-13(5-6-16(15)20)31(28,29)24(3)4/h5-8H,9-10H2,1-4H3
InChIKeyXQMZOXYZYZLENH-UHFFFAOYSA-N
MW480.89 g/mol
LogP3.61
Rot. Bonds7

About [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 2524429) has the molecular formula C19H20ClF3N2O5S and a molecular weight of 480.89 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID2524429
Molecular FormulaC19H20ClF3N2O5S
Molecular Weight480.89 g/mol
Exact Mass480.07
IUPAC Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c(C)n1CC(F)(F)F
InChIInChI=1S/C19H20ClF3N2O5S/c1-11-7-14(12(2)25(11)10-19(21,22)23)17(26)9-30-18(27)15-8-13(5-6-16(15)20)31(28,29)24(3)4/h5-8H,9-10H2,1-4H3
InChIKeyXQMZOXYZYZLENH-UHFFFAOYSA-N
XLogP3.61
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.89
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670990
[2-(4-fluorophenyl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2654385
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 8897899
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 30788136
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2388467
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2513120
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521123
(2-oxo-2-thiophen-2-ylethyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524418
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524424
ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 16521077
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 31634620

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 2524429) is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate is Cc1cc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)c(C)n1CC(F)(F)F.
What is the InChIKey of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is XQMZOXYZYZLENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2O5S/c1-11-7-14(12(2)25(11)10-19(21,22)23)17(26)9-30-18(27)15-8-13(5-6-16(15)20)31(28,29)24(3)4/h5-8H,9-10H2,1-4H3.
What are the key properties of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 480.89 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2524429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).