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

C22H19NO3S — CID 57342991

IUPAC(3S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
SMILESCc1ccc([C@H]2c3ccccc3C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H19NO3S/c1-15-7-11-17(12-8-15)21-19-5-3-4-6-20(19)22(24)23(21)27(25,26)18-13-9-16(2)10-14-18/h3-14,21H,1-2H3/t21-/m0/s1
InChIKeyVPLAXZOIUNNAFT-NRFANRHFSA-N
MW377.47 g/mol
LogP4.24
Rot. Bonds3

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

(3S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one (PubChem CID 57342991) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is (3S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
PubChem CID57342991
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name(3S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
SMILESCc1ccc([C@H]2c3ccccc3C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H19NO3S/c1-15-7-11-17(12-8-15)21-19-5-3-4-6-20(19)22(24)23(21)27(25,26)18-13-9-16(2)10-14-18/h3-14,21H,1-2H3/t21-/m0/s1
InChIKeyVPLAXZOIUNNAFT-NRFANRHFSA-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

4-[(1,3-Dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 323350
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-2-methyl-benzamide
CID 130431474
4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 2904040
2-[(4-Tert-butylphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 3908167
2-[(2-Methylphenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 4801151
4-[(5-Methyl-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 71602412
2-[(4-Methylphenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 7382212
4-[2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)ethyl]benzenesulfonamide
CID 17774014
1,1-Dioxo-2-(2-phenylethyl)-1,2-benzothiazol-3-one
CID 21297028
N-[2-(3,4-dimethylphenyl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71449441
N-hydroxy-4-[(1,1,3-trioxo-6-phenyl-1,2-benzothiazol-2-yl)methyl]benzamide
CID 122186718
3-methyl-N-[[4-[(p-tolylsulfonylamino)methyl]phenyl]methyl]benzamide
CID 130431449

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The IUPAC name of (3S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one (CID 57342991) is (3S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one is Cc1ccc([C@H]2c3ccccc3C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (3S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The InChIKey is VPLAXZOIUNNAFT-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19NO3S/c1-15-7-11-17(12-8-15)21-19-5-3-4-6-20(19)22(24)23(21)27(25,26)18-13-9-16(2)10-14-18/h3-14,21H,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
(3S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-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 (3S)-3-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 57342991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).