1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole

C24H18F3NO2S — CID 134950378

IUPAC1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C24H18F3NO2S/c1-17-7-13-21(14-8-17)31(29,30)28-15-22(18-5-3-2-4-6-18)23(16-28)19-9-11-20(12-10-19)24(25,26)27/h2-16H,1H3
InChIKeyDCGVDVGAXNEXJX-UHFFFAOYSA-N
MW441.47 g/mol
LogP6.39
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole

1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole (PubChem CID 134950378) has the molecular formula C24H18F3NO2S and a molecular weight of 441.47 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole
PubChem CID134950378
Molecular FormulaC24H18F3NO2S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C24H18F3NO2S/c1-17-7-13-21(14-8-17)31(29,30)28-15-22(18-5-3-2-4-6-18)23(16-28)19-9-11-20(12-10-19)24(25,26)27/h2-16H,1H3
InChIKeyDCGVDVGAXNEXJX-UHFFFAOYSA-N
XLogP6.39
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrole
CID 102126932
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine
CID 122218585
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
1-(benzenesulfonyl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 164925366
1-(4-methylphenyl)sulfonyl-4-phenylpyrazol-3-amine
CID 935379
1-methyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]diaziridine
CID 162400134
[4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol
CID 23082148
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxamide
CID 102330833
4-deuterio-1-(4-methylphenyl)sulfonyl-2-methylsulfanyl-3-phenyl-6-(trifluoromethyl)indole
CID 175784563

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole (CID 134950378) is 1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole is Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c(-c3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole?
The InChIKey is DCGVDVGAXNEXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO2S/c1-17-7-13-21(14-8-17)31(29,30)28-15-22(18-5-3-2-4-6-18)23(16-28)19-9-11-20(12-10-19)24(25,26)27/h2-16H,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole?
1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole has a molecular weight of 441.47 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-phenyl-4-[4-(trifluoromethyl)phenyl]pyrrole is sourced from PubChem (CID 134950378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).