5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole

C22H21NO3S — CID 134960299

IUPAC5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCOc1ccc(-c2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C22H21NO3S/c1-16-3-11-22(12-4-16)27(24,25)23-14-19-6-5-18(13-20(19)15-23)17-7-9-21(26-2)10-8-17/h3-13H,14-15H2,1-2H3
InChIKeyVWOPHBUGMMXENC-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.38
Rot. Bonds4

About 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole

5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (PubChem CID 134960299) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
PubChem CID134960299
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
SMILESCOc1ccc(-c2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1
InChIInChI=1S/C22H21NO3S/c1-16-3-11-22(12-4-16)27(24,25)23-14-19-6-5-18(13-20(19)15-23)17-7-9-21(26-2)10-8-17/h3-13H,14-15H2,1-2H3
InChIKeyVWOPHBUGMMXENC-UHFFFAOYSA-N
XLogP4.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The IUPAC name of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole (CID 134960299) is 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The canonical SMILES for 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is COc1ccc(-c2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)C3)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
The InChIKey is VWOPHBUGMMXENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c1-16-3-11-22(12-4-16)27(24,25)23-14-19-6-5-18(13-20(19)15-23)17-7-9-21(26-2)10-8-17/h3-13H,14-15H2,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole?
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole has a molecular weight of 379.48 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole is sourced from PubChem (CID 134960299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).