2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C21H17F6N3O3S — CID 59807899

IUPAC2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H17F6N3O3S/c1-11-9-14(12(2)30(11)17-6-4-3-5-15(17)20(22,23)24)19(31)29-13-7-8-18(34(28,32)33)16(10-13)21(25,26)27/h3-10H,1-2H3,(H,29,31)(H2,28,32,33)
InChIKeyXHJYOMMTAYXXCD-UHFFFAOYSA-N
MW505.44 g/mol
LogP5.03
Rot. Bonds4

About 2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59807899) has the molecular formula C21H17F6N3O3S and a molecular weight of 505.44 g/mol. Its IUPAC name is 2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59807899
Molecular FormulaC21H17F6N3O3S
Molecular Weight505.44 g/mol
Exact Mass505.09
IUPAC Name2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H17F6N3O3S/c1-11-9-14(12(2)30(11)17-6-4-3-5-15(17)20(22,23)24)19(31)29-13-7-8-18(34(28,32)33)16(10-13)21(25,26)27/h3-10H,1-2H3,(H,29,31)(H2,28,32,33)
InChIKeyXHJYOMMTAYXXCD-UHFFFAOYSA-N
XLogP5.03
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807746
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
N-[3-(dimethylamino)-4-(dimethylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807776
N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808088
N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807841
2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808020
2,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808101
2,5-dimethyl-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807690
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrrole-3-carboxamide
CID 59808189
ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate
CID 59808008
N-(2-chloro-6-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808047
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
CID 67252138

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59807899) is 2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(S(N)(=O)=O)c(C(F)(F)F)c2)c(C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is XHJYOMMTAYXXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O3S/c1-11-9-14(12(2)30(11)17-6-4-3-5-15(17)20(22,23)24)19(31)29-13-7-8-18(34(28,32)33)16(10-13)21(25,26)27/h3-10H,1-2H3,(H,29,31)(H2,28,32,33).
What are the key properties of 2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 505.44 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59807899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).