2-(4-methylphenyl)sulfonyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[e]isoindole

C33H23F6NO2S — CID 138964194

IUPAC2-(4-methylphenyl)sulfonyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[e]isoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3c(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)c4ccccc4c3C2)cc1
InChIInChI=1S/C33H23F6NO2S/c1-20-6-16-25(17-7-20)43(41,42)40-18-28-26-4-2-3-5-27(26)30(21-8-12-23(13-9-21)32(34,35)36)31(29(28)19-40)22-10-14-24(15-11-22)33(37,38)39/h2-17H,18-19H2,1H3
InChIKeyPHOSITISPMHBNY-UHFFFAOYSA-N
MW611.61 g/mol
LogP9.22
Rot. Bonds4

About 2-(4-methylphenyl)sulfonyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[e]isoindole

2-(4-methylphenyl)sulfonyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[e]isoindole (PubChem CID 138964194) has the molecular formula C33H23F6NO2S and a molecular weight of 611.61 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[e]isoindole.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[e]isoindole
PubChem CID138964194
Molecular FormulaC33H23F6NO2S
Molecular Weight611.61 g/mol
Exact Mass611.14
IUPAC Name2-(4-methylphenyl)sulfonyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[e]isoindole
SMILESCc1ccc(S(=O)(=O)N2Cc3c(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)c4ccccc4c3C2)cc1
InChIInChI=1S/C33H23F6NO2S/c1-20-6-16-25(17-7-20)43(41,42)40-18-28-26-4-2-3-5-27(26)30(21-8-12-23(13-9-21)32(34,35)36)31(29(28)19-40)22-10-14-24(15-11-22)33(37,38)39/h2-17H,18-19H2,1H3
InChIKeyPHOSITISPMHBNY-UHFFFAOYSA-N
XLogP9.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.61
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[e]isoindole?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[e]isoindole (CID 138964194) is 2-(4-methylphenyl)sulfonyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[e]isoindole.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[e]isoindole?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[e]isoindole is Cc1ccc(S(=O)(=O)N2Cc3c(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)c4ccccc4c3C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[e]isoindole?
The InChIKey is PHOSITISPMHBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F6NO2S/c1-20-6-16-25(17-7-20)43(41,42)40-18-28-26-4-2-3-5-27(26)30(21-8-12-23(13-9-21)32(34,35)36)31(29(28)19-40)22-10-14-24(15-11-22)33(37,38)39/h2-17H,18-19H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[e]isoindole?
2-(4-methylphenyl)sulfonyl-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[e]isoindole has a molecular weight of 611.61 g/mol, XLogP of 9.22, 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-4,5-bis[4-(trifluoromethyl)phenyl]-1,3-dihydrobenzo[e]isoindole is sourced from PubChem (CID 138964194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).