3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one

C22H19NO4S — CID 73300494

IUPAC3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
SMILESCOc1ccc(C2c3ccccc3C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H19NO4S/c1-15-7-13-18(14-8-15)28(25,26)23-21(16-9-11-17(27-2)12-10-16)19-5-3-4-6-20(19)22(23)24/h3-14,21H,1-2H3
InChIKeyAFUDBJLCOZYVDY-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.94
Rot. Bonds4

About 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one

3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one (PubChem CID 73300494) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
PubChem CID73300494
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
SMILESCOc1ccc(C2c3ccccc3C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H19NO4S/c1-15-7-13-18(14-8-15)28(25,26)23-21(16-9-11-17(27-2)12-10-16)19-5-3-4-6-20(19)22(23)24/h3-14,21H,1-2H3
InChIKeyAFUDBJLCOZYVDY-UHFFFAOYSA-N
XLogP3.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one (CID 73300494) is 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one is COc1ccc(C2c3ccccc3C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The InChIKey is AFUDBJLCOZYVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-15-7-13-18(14-8-15)28(25,26)23-21(16-9-11-17(27-2)12-10-16)19-5-3-4-6-20(19)22(23)24/h3-14,21H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one has a molecular weight of 393.46 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 73300494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).