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

C22H20F3N3O4S — CID 59808088

IUPACN-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C22H20F3N3O4S/c1-13-12-18(14(2)28(13)20-7-5-4-6-19(20)22(23,24)25)21(30)26-16-8-10-17(11-9-16)33(31,32)27-15(3)29/h4-12H,1-3H3,(H,26,30)(H,27,29)
InChIKeyBWFTUJUHUAMIJQ-UHFFFAOYSA-N
MW479.48 g/mol
LogP4.19
Rot. Bonds5

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

N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59808088) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59808088
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC NameN-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C22H20F3N3O4S/c1-13-12-18(14(2)28(13)20-7-5-4-6-19(20)22(23,24)25)21(30)26-16-8-10-17(11-9-16)33(31,32)27-15(3)29/h4-12H,1-3H3,(H,26,30)(H,27,29)
InChIKeyBWFTUJUHUAMIJQ-UHFFFAOYSA-N
XLogP4.19
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807899
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
N-[3-(dimethylamino)-4-(dimethylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807776
2,5-dimethyl-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807690
N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807841
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrrole-3-carboxamide
CID 59808189
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
N-(2-chloro-5-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808178
2,5-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808227

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59808088) is N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1.
What is the InChIKey of N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is BWFTUJUHUAMIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-13-12-18(14(2)28(13)20-7-5-4-6-19(20)22(23,24)25)21(30)26-16-8-10-17(11-9-16)33(31,32)27-15(3)29/h4-12H,1-3H3,(H,26,30)(H,27,29).
What are the key properties of N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 479.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59808088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).