(3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one

C15H13NO3S — CID 102207547

IUPAC(3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one
SMILESCc1ccc(S(=O)(=O)[C@@H]2NC(=O)c3ccccc32)cc1
InChIInChI=1S/C15H13NO3S/c1-10-6-8-11(9-7-10)20(18,19)15-13-5-3-2-4-12(13)14(17)16-15/h2-9,15H,1H3,(H,16,17)/t15-/m0/s1
InChIKeyMMRVEXCHOUCGMX-HNNXBMFYSA-N
MW287.34 g/mol
LogP2.21
Rot. Bonds2

About (3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one

(3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one (PubChem CID 102207547) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is (3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one
PubChem CID102207547
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name(3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one
SMILESCc1ccc(S(=O)(=O)[C@@H]2NC(=O)c3ccccc32)cc1
InChIInChI=1S/C15H13NO3S/c1-10-6-8-11(9-7-10)20(18,19)15-13-5-3-2-4-12(13)14(17)16-15/h2-9,15H,1H3,(H,16,17)/t15-/m0/s1
InChIKeyMMRVEXCHOUCGMX-HNNXBMFYSA-N
XLogP2.21
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 14761833
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CID 11033225
4-methyl-2-(4-methylphenyl)sulfonyl-3-pentyl-1,2-dihydropyrrol-5-one
CID 15922914
3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 59874658
(3S,4S)-3,4-dimethyl-3,4-dihydro-2H-isoquinolin-1-one
CID 124583389
3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one
CID 102139926
3-[2-(3,5-dimethylphenyl)ethenyl]-2,3-dihydroisoindol-1-one
CID 174740484
2-[3-methyl-2-(4-methylphenyl)sulfonyl-5-oxo-1,2-dihydropyrrol-4-yl]ethyl acetate
CID 15922912
(3R)-3-(4-methylphenyl)sulfonylpyrrolidine
CID 7016814
3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one
CID 164673181
3-acetyl-2,3-dihydroisoindol-1-one
CID 58837111
2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 132940992

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one (CID 102207547) is (3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one is Cc1ccc(S(=O)(=O)[C@@H]2NC(=O)c3ccccc32)cc1.
What is the InChIKey of (3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one?
The InChIKey is MMRVEXCHOUCGMX-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-10-6-8-11(9-7-10)20(18,19)15-13-5-3-2-4-12(13)14(17)16-15/h2-9,15H,1H3,(H,16,17)/t15-/m0/s1.
What are the key properties of (3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one?
(3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one has a molecular weight of 287.34 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylphenyl)sulfonyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 102207547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).