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

C22H19NO3S — CID 57342992

IUPAC(3S)-3-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@@H]2c2ccccc2C)cc1
InChIInChI=1S/C22H19NO3S/c1-15-11-13-17(14-12-15)27(25,26)23-21(18-8-4-3-7-16(18)2)19-9-5-6-10-20(19)22(23)24/h3-14,21H,1-2H3/t21-/m0/s1
InChIKeyXQXVGCXJPBZXGA-NRFANRHFSA-N
MW377.47 g/mol
LogP4.24
Rot. Bonds3

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

(3S)-3-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one (PubChem CID 57342992) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is (3S)-3-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
PubChem CID57342992
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name(3S)-3-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@@H]2c2ccccc2C)cc1
InChIInChI=1S/C22H19NO3S/c1-15-11-13-17(14-12-15)27(25,26)23-21(18-8-4-3-7-16(18)2)19-9-5-6-10-20(19)22(23)24/h3-14,21H,1-2H3/t21-/m0/s1
InChIKeyXQXVGCXJPBZXGA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Benzylsaccharin
CID 95841
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-[(3~{S})-4-methyl-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
CID 145959374
4-[(5-Methyl-1,3-dioxoisoindol-2-yl)methyl]benzenesulfonamide
CID 71602412
Benzamide, N-[1-[4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl]-4-piperidinyl]-N-propyl-
CID 478449
(2,6-Dimethylpiperidin-1-yl)-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 4230482
2-[(4-Methylphenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 7382212
LB-50016
CID 10068602

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The IUPAC name of (3S)-3-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one (CID 57342992) is (3S)-3-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one is Cc1ccc(S(=O)(=O)N2C(=O)c3ccccc3[C@@H]2c2ccccc2C)cc1.
What is the InChIKey of (3S)-3-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The InChIKey is XQXVGCXJPBZXGA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19NO3S/c1-15-11-13-17(14-12-15)27(25,26)23-21(18-8-4-3-7-16(18)2)19-9-5-6-10-20(19)22(23)24/h3-14,21H,1-2H3/t21-/m0/s1.
What are the key properties of (3S)-3-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
(3S)-3-(2-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-(2-methylphenyl)-2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 57342992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).