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

C22H19NO3S — CID 132940995

IUPAC5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccc(C)cc3C2c2ccccc2)cc1
InChIInChI=1S/C22H19NO3S/c1-15-8-11-18(12-9-15)27(25,26)23-21(17-6-4-3-5-7-17)20-14-16(2)10-13-19(20)22(23)24/h3-14,21H,1-2H3
InChIKeyHRUPWVXHNIXQSB-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.24
Rot. Bonds3

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

5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one (PubChem CID 132940995) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
PubChem CID132940995
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccc(C)cc3C2c2ccccc2)cc1
InChIInChI=1S/C22H19NO3S/c1-15-8-11-18(12-9-15)27(25,26)23-21(17-6-4-3-5-7-17)20-14-16(2)10-13-19(20)22(23)24/h3-14,21H,1-2H3
InChIKeyHRUPWVXHNIXQSB-UHFFFAOYSA-N
XLogP4.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 76517658
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400
2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one
CID 25243699
(1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline
CID 134955188
4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one
CID 102265160
3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one
CID 177452758
1-(4-methylphenyl)sulfonyl-2-phenyl-2,6-dihydropyridin-3-one
CID 90424128
1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-one
CID 86002564
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567
(3R,4S)-3-(2-bromophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one
CID 122205463
methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate
CID 10693187

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
The IUPAC name of 5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one (CID 132940995) is 5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one.
What is the SMILES notation for 5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
The canonical SMILES for 5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one is Cc1ccc(S(=O)(=O)N2C(=O)c3ccc(C)cc3C2c2ccccc2)cc1.
What is the InChIKey of 5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
The InChIKey is HRUPWVXHNIXQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c1-15-8-11-18(12-9-15)27(25,26)23-21(17-6-4-3-5-7-17)20-14-16(2)10-13-19(20)22(23)24/h3-14,21H,1-2H3.
What are the key properties of 5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one has a molecular weight of 377.47 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 132940995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).