(1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole

C24H20F3NO2S — CID 53356256

IUPAC(1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole
SMILESC=C[C@H]1c2ccccc2[C@@H](c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H20F3NO2S/c1-3-22-20-6-4-5-7-21(20)23(17-10-12-18(13-11-17)24(25,26)27)28(22)31(29,30)19-14-8-16(2)9-15-19/h3-15,22-23H,1H2,2H3/t22-,23+/m0/s1
InChIKeyKUTAUOLYQLTEGF-XZOQPEGZSA-N
MW443.49 g/mol
LogP6.03
Rot. Bonds4

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

(1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole (PubChem CID 53356256) has the molecular formula C24H20F3NO2S and a molecular weight of 443.49 g/mol. Its IUPAC name is (1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name(1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole
PubChem CID53356256
Molecular FormulaC24H20F3NO2S
Molecular Weight443.49 g/mol
Exact Mass443.12
IUPAC Name(1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole
SMILESC=C[C@H]1c2ccccc2[C@@H](c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H20F3NO2S/c1-3-22-20-6-4-5-7-21(20)23(17-10-12-18(13-11-17)24(25,26)27)28(22)31(29,30)19-14-8-16(2)9-15-19/h3-15,22-23H,1H2,2H3/t22-,23+/m0/s1
InChIKeyKUTAUOLYQLTEGF-XZOQPEGZSA-N
XLogP6.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole?
The IUPAC name of (1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole (CID 53356256) is (1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole.
What is the SMILES notation for (1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole?
The canonical SMILES for (1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole is C=C[C@H]1c2ccccc2[C@@H](c2ccc(C(F)(F)F)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole?
The InChIKey is KUTAUOLYQLTEGF-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H20F3NO2S/c1-3-22-20-6-4-5-7-21(20)23(17-10-12-18(13-11-17)24(25,26)27)28(22)31(29,30)19-14-8-16(2)9-15-19/h3-15,22-23H,1H2,2H3/t22-,23+/m0/s1.
What are the key properties of (1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole?
(1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole has a molecular weight of 443.49 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-ethenyl-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindole is sourced from PubChem (CID 53356256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).