2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole

C23H20F3NO2S — CID 135021505

IUPAC2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H20F3NO2S/c1-16-6-12-20(13-7-16)30(28,29)27-15-18-4-2-3-5-21(18)22(27)14-17-8-10-19(11-9-17)23(24,25)26/h2-13,22H,14-15H2,1H3
InChIKeyLVKDMYNBMBHPSY-UHFFFAOYSA-N
MW431.48 g/mol
LogP5.50
Rot. Bonds4

About 2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole

2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole (PubChem CID 135021505) has the molecular formula C23H20F3NO2S and a molecular weight of 431.48 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
PubChem CID135021505
Molecular FormulaC23H20F3NO2S
Molecular Weight431.48 g/mol
Exact Mass431.12
IUPAC Name2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H20F3NO2S/c1-16-6-12-20(13-7-16)30(28,29)27-15-18-4-2-3-5-21(18)22(27)14-17-8-10-19(11-9-17)23(24,25)26/h2-13,22H,14-15H2,1H3
InChIKeyLVKDMYNBMBHPSY-UHFFFAOYSA-N
XLogP5.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-methylphenyl)methyl]-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 135021506
(4R,13R,19S,28S)-12,20-bis-(4-methylphenyl)sulfonyl-12,20-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,5,7,9,15,22,24,26-nonaene
CID 132606613
(6aS,7R,11bS)-7-methyl-6-(4-methylphenyl)sulfonyl-5,6a,7,11b-tetrahydroindeno[2,1-c]isoquinoline
CID 166448631
6-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)-5,7-dihydrobenzo[d][2]benzazepine
CID 122218585
N-[(4-methylphenyl)methyl]-2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 92700454
1-(4-methylphenyl)-3-[4-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-1-yl]sulfonylphenyl]propan-2-one
CID 158512249
1-methyl-4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]benzene
CID 177388771
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
(1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole
CID 53356256
5-(benzenesulfonyl)-3-(bromomethyl)-1-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine
CID 175408517
1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-isoindole
CID 65046308
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole (CID 135021505) is 2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole is Cc1ccc(S(=O)(=O)N2Cc3ccccc3C2Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
The InChIKey is LVKDMYNBMBHPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO2S/c1-16-6-12-20(13-7-16)30(28,29)27-15-18-4-2-3-5-21(18)22(27)14-17-8-10-19(11-9-17)23(24,25)26/h2-13,22H,14-15H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole?
2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole has a molecular weight of 431.48 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole is sourced from PubChem (CID 135021505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).