4-[1-[[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide

C19H24F3N3O3S — CID 78817550

IUPAC4-[1-[[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide
SMILESCc1cc(C(=O)CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)c(C)n1CC(F)(F)F
InChIInChI=1S/C19H24F3N3O3S/c1-12-9-17(14(3)25(12)11-19(20,21)22)18(26)10-24(4)13(2)15-5-7-16(8-6-15)29(23,27)28/h5-9,13H,10-11H2,1-4H3,(H2,23,27,28)
InChIKeyKMCWMIPIXAQEKQ-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.19
Rot. Bonds7

About 4-[1-[[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide

4-[1-[[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide (PubChem CID 78817550) has the molecular formula C19H24F3N3O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is 4-[1-[[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide
PubChem CID78817550
Molecular FormulaC19H24F3N3O3S
Molecular Weight431.48 g/mol
Exact Mass431.15
IUPAC Name4-[1-[[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide
SMILESCc1cc(C(=O)CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)c(C)n1CC(F)(F)F
InChIInChI=1S/C19H24F3N3O3S/c1-12-9-17(14(3)25(12)11-19(20,21)22)18(26)10-24(4)13(2)15-5-7-16(8-6-15)29(23,27)28/h5-9,13H,10-11H2,1-4H3,(H2,23,27,28)
InChIKeyKMCWMIPIXAQEKQ-UHFFFAOYSA-N
XLogP3.19
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524429
N-(2-cyanoethyl)-N-methyl-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 55412917
4-[1-[methyl(2-methylprop-2-enyl)amino]ethyl]benzenesulfonamide
CID 51226899
4-[(1R)-1-[methyl(2-methylprop-2-enyl)amino]ethyl]benzenesulfonamide
CID 94343786
1-methyl-1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 94117936
ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 8897899
2,5-dimethyl-1-[(4-sulfamoylphenyl)methyl]pyrrole-3-carboxylic acid
CID 7131107
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[methyl-[1-(4-sulfamoylphenyl)ethyl]amino]acetamide
CID 47011067
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 112778693
3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide
CID 75472623

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide (CID 78817550) is 4-[1-[[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide is Cc1cc(C(=O)CN(C)C(C)c2ccc(S(N)(=O)=O)cc2)c(C)n1CC(F)(F)F.
What is the InChIKey of 4-[1-[[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide?
The InChIKey is KMCWMIPIXAQEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3S/c1-12-9-17(14(3)25(12)11-19(20,21)22)18(26)10-24(4)13(2)15-5-7-16(8-6-15)29(23,27)28/h5-9,13H,10-11H2,1-4H3,(H2,23,27,28).
What are the key properties of 4-[1-[[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide?
4-[1-[[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide has a molecular weight of 431.48 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 78817550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).