2-(3,4-dimethoxyphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one

C22H19NO5S — CID 19689656

IUPAC2-(3,4-dimethoxyphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2c2ccccc2)cc1OC
InChIInChI=1S/C22H19NO5S/c1-27-19-13-12-16(14-20(19)28-2)29(25,26)23-21(15-8-4-3-5-9-15)17-10-6-7-11-18(17)22(23)24/h3-14,21H,1-2H3
InChIKeyRJIGULYTXCAXAA-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.64
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one

2-(3,4-dimethoxyphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one (PubChem CID 19689656) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
PubChem CID19689656
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name2-(3,4-dimethoxyphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
SMILESCOc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2c2ccccc2)cc1OC
InChIInChI=1S/C22H19NO5S/c1-27-19-13-12-16(14-20(19)28-2)29(25,26)23-21(15-8-4-3-5-9-15)17-10-6-7-11-18(17)22(23)24/h3-14,21H,1-2H3
InChIKeyRJIGULYTXCAXAA-UHFFFAOYSA-N
XLogP3.64
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one (CID 19689656) is 2-(3,4-dimethoxyphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one is COc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2c2ccccc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
The InChIKey is RJIGULYTXCAXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-27-19-13-12-16(14-20(19)28-2)29(25,26)23-21(15-8-4-3-5-9-15)17-10-6-7-11-18(17)22(23)24/h3-14,21H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
2-(3,4-dimethoxyphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one has a molecular weight of 409.46 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 19689656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).