5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one

C22H19NO4S — CID 76517658

IUPAC5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)C(c1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)C2=O
InChIInChI=1S/C22H19NO4S/c1-15-8-11-18(12-9-15)28(25,26)23-21(16-6-4-3-5-7-16)20-14-17(27-2)10-13-19(20)22(23)24/h3-14,21H,1-2H3
InChIKeyBEHWTUGUVXEZSO-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.94
Rot. Bonds4

About 5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one

5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one (PubChem CID 76517658) has the molecular formula C22H19NO4S and a molecular weight of 393.46 g/mol. Its IUPAC name is 5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
PubChem CID76517658
Molecular FormulaC22H19NO4S
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)C(c1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)C2=O
InChIInChI=1S/C22H19NO4S/c1-15-8-11-18(12-9-15)28(25,26)23-21(16-6-4-3-5-7-16)20-14-17(27-2)10-13-19(20)22(23)24/h3-14,21H,1-2H3
InChIKeyBEHWTUGUVXEZSO-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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Related Compounds

5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940995
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400
(2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole
CID 164667656
(6R)-5-(4-methoxyphenyl)sulfonyl-6-phenyl-6H-phenanthridine
CID 69354601
7-methoxy-2-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 44723602
8-methoxy-3-(4-methylphenyl)sulfonyl-5-phenyl-4,5-dihydro-1H-3-benzazepin-2-one
CID 155907231
methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate
CID 10693187
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one
CID 25243699
2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3-sulfanyl-2,3-dihydroquinolin-4-one
CID 175074316
1-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydropyridin-3-one
CID 90424128

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
The IUPAC name of 5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one (CID 76517658) is 5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one.
What is the SMILES notation for 5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
The canonical SMILES for 5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one is COc1ccc2c(c1)C(c1ccccc1)N(S(=O)(=O)c1ccc(C)cc1)C2=O.
What is the InChIKey of 5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
The InChIKey is BEHWTUGUVXEZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4S/c1-15-8-11-18(12-9-15)28(25,26)23-21(16-6-4-3-5-7-16)20-14-17(27-2)10-13-19(20)22(23)24/h3-14,21H,1-2H3.
What are the key properties of 5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-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 5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 76517658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).