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

C23H26N2O5S — CID 98296093

IUPAC5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide
SMILESCOc1cccc(NS(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2C)c1
InChIInChI=1S/C23H26N2O5S/c1-15-10-11-16(14-25-22(26)19-8-3-4-9-20(19)23(25)27)12-21(15)31(28,29)24-17-6-5-7-18(13-17)30-2/h5-7,10-13,19-20,24H,3-4,8-9,14H2,1-2H3/t19-,20-/m0/s1
InChIKeyGQKGRHOMOASTDK-PMACEKPBSA-N
MW442.54 g/mol
LogP3.48
Rot. Bonds6

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

5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide (PubChem CID 98296093) has the molecular formula C23H26N2O5S and a molecular weight of 442.54 g/mol. Its IUPAC name is 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide
PubChem CID98296093
Molecular FormulaC23H26N2O5S
Molecular Weight442.54 g/mol
Exact Mass442.16
IUPAC Name5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide
SMILESCOc1cccc(NS(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2C)c1
InChIInChI=1S/C23H26N2O5S/c1-15-10-11-16(14-25-22(26)19-8-3-4-9-20(19)23(25)27)12-21(15)31(28,29)24-17-6-5-7-18(13-17)30-2/h5-7,10-13,19-20,24H,3-4,8-9,14H2,1-2H3/t19-,20-/m0/s1
InChIKeyGQKGRHOMOASTDK-PMACEKPBSA-N
XLogP3.48
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

N-(2,4-dimethoxyphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296225
N-(3-chloro-4-methylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296265
methyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate
CID 98226714
N-(4-acetylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296224
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methyl-N-pyridin-2-ylbenzenesulfonamide
CID 98296234
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-(2-ethylphenyl)-2-methylbenzenesulfonamide
CID 92888452
5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2-chlorophenyl)-2-methylbenzenesulfonamide
CID 92867176
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-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide (CID 98296093) is 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide is COc1cccc(NS(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2C)c1.
What is the InChIKey of 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide?
The InChIKey is GQKGRHOMOASTDK-PMACEKPBSA-N. The full InChI is InChI=1S/C23H26N2O5S/c1-15-10-11-16(14-25-22(26)19-8-3-4-9-20(19)23(25)27)12-21(15)31(28,29)24-17-6-5-7-18(13-17)30-2/h5-7,10-13,19-20,24H,3-4,8-9,14H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide?
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide has a molecular weight of 442.54 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 98296093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).