2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one

C21H17NO3S — CID 25243699

IUPAC2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one
SMILESCc1cccc2c1C(=O)N(S(=O)(=O)c1ccccc1)C2c1ccccc1
InChIInChI=1S/C21H17NO3S/c1-15-9-8-14-18-19(15)21(23)22(20(18)16-10-4-2-5-11-16)26(24,25)17-12-6-3-7-13-17/h2-14,20H,1H3
InChIKeyRCUVAMRLCRXITQ-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.93
Rot. Bonds3

About 2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one

2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one (PubChem CID 25243699) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one
PubChem CID25243699
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one
SMILESCc1cccc2c1C(=O)N(S(=O)(=O)c1ccccc1)C2c1ccccc1
InChIInChI=1S/C21H17NO3S/c1-15-9-8-14-18-19(15)21(23)22(20(18)16-10-4-2-5-11-16)26(24,25)17-12-6-3-7-13-17/h2-14,20H,1H3
InChIKeyRCUVAMRLCRXITQ-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

2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992
5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940995
(3S)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
CID 102078400
5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 76517658
3-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfonyl-3H-benzo[g]isoindol-1-one
CID 177452758
(1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline
CID 134955188
ethyl 3-(4-methoxyphenyl)-8-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294386
(6R)-5-(4-methoxyphenyl)sulfonyl-6-phenyl-6H-phenanthridine
CID 69354601
3-(3-methoxyphenyl)-2,7-dimethyl-3H-isoindol-1-one
CID 178074922
1-(benzenesulfonyl)-2-methyl-3,4,5-triphenyl-5H-azalumole
CID 177405418
(3R,4S)-1-(benzenesulfonyl)-3-methoxy-4-phenylazetidin-2-one
CID 16757039
(2S,3S)-1-(benzenesulfonyl)-2,3-dimethyl-2,3-dihydroindole
CID 92533105

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one?
The IUPAC name of 2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one (CID 25243699) is 2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one is Cc1cccc2c1C(=O)N(S(=O)(=O)c1ccccc1)C2c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one?
The InChIKey is RCUVAMRLCRXITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-15-9-8-14-18-19(15)21(23)22(20(18)16-10-4-2-5-11-16)26(24,25)17-12-6-3-7-13-17/h2-14,20H,1H3.
What are the key properties of 2-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one?
2-(benzenesulfonyl)-7-methyl-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-(benzenesulfonyl)-7-methyl-3-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 25243699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).