5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide

C22H23ClN2O4S — CID 92867176

IUPAC5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H23ClN2O4S/c1-14-10-11-15(13-25-21(26)16-6-2-3-7-17(16)22(25)27)12-20(14)30(28,29)24-19-9-5-4-8-18(19)23/h4-5,8-12,16-17,24H,2-3,6-7,13H2,1H3/t16-,17-/m1/s1
InChIKeyJLARNNGSFSIAQE-IAGOWNOFSA-N
MW446.96 g/mol
LogP4.12
Rot. Bonds5

About 5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide

5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide (PubChem CID 92867176) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is 5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide
PubChem CID92867176
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H23ClN2O4S/c1-14-10-11-15(13-25-21(26)16-6-2-3-7-17(16)22(25)27)12-20(14)30(28,29)24-19-9-5-4-8-18(19)23/h4-5,8-12,16-17,24H,2-3,6-7,13H2,1H3/t16-,17-/m1/s1
InChIKeyJLARNNGSFSIAQE-IAGOWNOFSA-N
XLogP4.12
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide 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

5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-ethylphenyl)-2-methylbenzenesulfonamide
CID 92888452
5-[[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(5-chloro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 98226779
N-(3-chloro-4-methylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296265
5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-N-(2-ethoxyphenyl)-2-methylbenzenesulfonamide
CID 50769232
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methylbenzenesulfonamide
CID 98226698
5-[[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methylbenzenesulfonamide
CID 98226697
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-chloro-2-fluorophenyl)-2-methylbenzenesulfonamide
CID 98296221
5-[[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 98226657
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methyl-N-pyridin-2-ylbenzenesulfonamide
CID 98296234
N-(2,4-dimethoxyphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296225
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclopentyl-2-methylbenzenesulfonamide
CID 98226805
N-cycloheptyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296241

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide (CID 92867176) is 5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide is Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1ccccc1Cl.
What is the InChIKey of 5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide?
The InChIKey is JLARNNGSFSIAQE-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-14-10-11-15(13-25-21(26)16-6-2-3-7-17(16)22(25)27)12-20(14)30(28,29)24-19-9-5-4-8-18(19)23/h4-5,8-12,16-17,24H,2-3,6-7,13H2,1H3/t16-,17-/m1/s1.
What are the key properties of 5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide?
5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide has a molecular weight of 446.96 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 92867176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).