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

C21H17NO3S — CID 132940992

IUPAC2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2c2ccccc2)cc1
InChIInChI=1S/C21H17NO3S/c1-15-11-13-17(14-12-15)26(24,25)22-20(16-7-3-2-4-8-16)18-9-5-6-10-19(18)21(22)23/h2-14,20H,1H3
InChIKeyCKYLIGUJCINVAU-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.93
Rot. Bonds3

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

2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one (PubChem CID 132940992) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
PubChem CID132940992
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2c2ccccc2)cc1
InChIInChI=1S/C21H17NO3S/c1-15-11-13-17(14-12-15)26(24,25)22-20(16-7-3-2-4-8-16)18-9-5-6-10-19(18)21(22)23/h2-14,20H,1H3
InChIKeyCKYLIGUJCINVAU-UHFFFAOYSA-N
XLogP3.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400
5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940995
5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 76517658
(1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline
CID 134955188
2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one
CID 25243699
(3R,4S)-3-(2-bromophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one
CID 122205463
4-(4-methylphenyl)sulfonyl-3-phenyl-2,3-dihydro-1,4-benzothiazepin-5-one
CID 102265160
(6R)-5-(4-methoxyphenyl)sulfonyl-6-phenyl-6H-phenanthridine
CID 69354601
(3R,4S)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonyl-4-nitro-3,4-dihydroisoquinolin-1-one
CID 122205464
(2S,3S,4S)-3,4-dimethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,4-dihydro-2H-quinoline
CID 132969567
3-[(E)-3-(4-fluorophenyl)prop-1-enyl]-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 52912662
1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-one
CID 86002564

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one (CID 132940992) is 2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one is Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3C2c2ccccc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
The InChIKey is CKYLIGUJCINVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-15-11-13-17(14-12-15)26(24,25)22-20(16-7-3-2-4-8-16)18-9-5-6-10-19(18)21(22)23/h2-14,20H,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one?
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one has a molecular weight of 363.44 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 132940992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).