5-methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole;hydrochloride

C24H23ClF3NO4S — CID 68831053

IUPAC5-methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole;hydrochloride
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(OCc3cccc(C(F)(F)F)c3)cc1)CN(C)C2.Cl
InChIInChI=1S/C24H22F3NO4S.ClH/c1-28-13-17-11-22(31-2)23(12-18(17)14-28)33(29,30)21-8-6-20(7-9-21)32-15-16-4-3-5-19(10-16)24(25,26)27;/h3-12H,13-15H2,1-2H3;1H
InChIKeyVCXUGVVSQBJTAL-UHFFFAOYSA-N
MW513.97 g/mol
LogP5.49
Rot. Bonds6

About 5-methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole;hydrochloride

5-methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole;hydrochloride (PubChem CID 68831053) has the molecular formula C24H23ClF3NO4S and a molecular weight of 513.97 g/mol. Its IUPAC name is 5-methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole;hydrochloride.

Molecular Properties

Compound Name5-methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole;hydrochloride
PubChem CID68831053
Molecular FormulaC24H23ClF3NO4S
Molecular Weight513.97 g/mol
Exact Mass513.10
IUPAC Name5-methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole;hydrochloride
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(OCc3cccc(C(F)(F)F)c3)cc1)CN(C)C2.Cl
InChIInChI=1S/C24H22F3NO4S.ClH/c1-28-13-17-11-22(31-2)23(12-18(17)14-28)33(29,30)21-8-6-20(7-9-21)32-15-16-4-3-5-19(10-16)24(25,26)27;/h3-12H,13-15H2,1-2H3;1H
InChIKeyVCXUGVVSQBJTAL-UHFFFAOYSA-N
XLogP5.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.97
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole;hydrochloride?
The IUPAC name of 5-methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole;hydrochloride (CID 68831053) is 5-methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole;hydrochloride.
What is the SMILES notation for 5-methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole;hydrochloride?
The canonical SMILES for 5-methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole;hydrochloride is COc1cc2c(cc1S(=O)(=O)c1ccc(OCc3cccc(C(F)(F)F)c3)cc1)CN(C)C2.Cl.
What is the InChIKey of 5-methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole;hydrochloride?
The InChIKey is VCXUGVVSQBJTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO4S.ClH/c1-28-13-17-11-22(31-2)23(12-18(17)14-28)33(29,30)21-8-6-20(7-9-21)32-15-16-4-3-5-19(10-16)24(25,26)27;/h3-12H,13-15H2,1-2H3;1H.
What are the key properties of 5-methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole;hydrochloride?
5-methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole;hydrochloride has a molecular weight of 513.97 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-1,3-dihydroisoindole;hydrochloride is sourced from PubChem (CID 68831053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).