N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-b]pyrrole-3-sulfonamide

C22H18F4N4O4S2 — CID 171650358

IUPACN-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-b]pyrrole-3-sulfonamide
SMILESCc1ccc(S(=O)(=O)n2cc(S(=O)(=O)Nc3ccc(C#N)cc3F)c3c2CN(CC(F)(F)F)C3)cc1
InChIInChI=1S/C22H18F4N4O4S2/c1-14-2-5-16(6-3-14)36(33,34)30-12-21(17-10-29(11-20(17)30)13-22(24,25)26)35(31,32)28-19-7-4-15(9-27)8-18(19)23/h2-8,12,28H,10-11,13H2,1H3
InChIKeyDFVXGWDKFPFYFE-UHFFFAOYSA-N
MW542.54 g/mol
LogP3.72
Rot. Bonds6

About N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-b]pyrrole-3-sulfonamide

N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-b]pyrrole-3-sulfonamide (PubChem CID 171650358) has the molecular formula C22H18F4N4O4S2 and a molecular weight of 542.54 g/mol. Its IUPAC name is N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-b]pyrrole-3-sulfonamide.

Molecular Properties

Compound NameN-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-b]pyrrole-3-sulfonamide
PubChem CID171650358
Molecular FormulaC22H18F4N4O4S2
Molecular Weight542.54 g/mol
Exact Mass542.07
IUPAC NameN-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-b]pyrrole-3-sulfonamide
SMILESCc1ccc(S(=O)(=O)n2cc(S(=O)(=O)Nc3ccc(C#N)cc3F)c3c2CN(CC(F)(F)F)C3)cc1
InChIInChI=1S/C22H18F4N4O4S2/c1-14-2-5-16(6-3-14)36(33,34)30-12-21(17-10-29(11-20(17)30)13-22(24,25)26)35(31,32)28-19-7-4-15(9-27)8-18(19)23/h2-8,12,28H,10-11,13H2,1H3
InChIKeyDFVXGWDKFPFYFE-UHFFFAOYSA-N
XLogP3.72
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-b]pyrrole-3-sulfonamide with MolForge

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Related Compounds

N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydroindole-3-sulfonamide
CID 171649902
(6S)-N-[4-(difluoromethoxy)-2,5-difluorophenyl]-6-hydroxy-1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide
CID 177334193
(6S)-N-[2,5-difluoro-4-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide
CID 177334384
N-(4-cyano-2-fluorophenyl)-2-methylpyrazole-3-sulfonamide
CID 115744817
3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]benzonitrile
CID 60731049
N-(5-cyano-2-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide
CID 169372874
3-bromo-4-chloro-N-(4-cyano-2-fluorophenyl)benzenesulfonamide
CID 106605845
N-(4-cyano-2-fluorophenyl)-4-(4-fluorophenyl)-1H-pyrrole-3-sulfonamide
CID 166153747
3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile
CID 60930131
1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 71134780
N-(2-bromo-5-methylphenyl)-4-cyano-2-methylbenzenesulfonamide
CID 103866062
N-(4-cyano-2-fluorophenyl)-6-methoxy-6-methyl-1,4,5,7-tetrahydroindole-3-sulfonamide
CID 171649847

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-b]pyrrole-3-sulfonamide?
The IUPAC name of N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-b]pyrrole-3-sulfonamide (CID 171650358) is N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-b]pyrrole-3-sulfonamide.
What is the SMILES notation for N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-b]pyrrole-3-sulfonamide?
The canonical SMILES for N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-b]pyrrole-3-sulfonamide is Cc1ccc(S(=O)(=O)n2cc(S(=O)(=O)Nc3ccc(C#N)cc3F)c3c2CN(CC(F)(F)F)C3)cc1.
What is the InChIKey of N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-b]pyrrole-3-sulfonamide?
The InChIKey is DFVXGWDKFPFYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N4O4S2/c1-14-2-5-16(6-3-14)36(33,34)30-12-21(17-10-29(11-20(17)30)13-22(24,25)26)35(31,32)28-19-7-4-15(9-27)8-18(19)23/h2-8,12,28H,10-11,13H2,1H3.
What are the key properties of N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-b]pyrrole-3-sulfonamide?
N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-b]pyrrole-3-sulfonamide has a molecular weight of 542.54 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-(2,2,2-trifluoroethyl)-4,6-dihydropyrrolo[3,4-b]pyrrole-3-sulfonamide is sourced from PubChem (CID 171650358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).