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

C24H28N2O5S — CID 92867209

IUPAC5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C24H28N2O5S/c1-15-8-9-16(2)20(12-15)25-32(29,30)22-13-17(10-11-21(22)31-3)14-26-23(27)18-6-4-5-7-19(18)24(26)28/h8-13,18-19,25H,4-7,14H2,1-3H3/t18-,19-/m1/s1
InChIKeyPSRMJPNBRCZMCB-RTBURBONSA-N
MW456.56 g/mol
LogP3.79
Rot. Bonds6

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

5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide (PubChem CID 92867209) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is 5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide
PubChem CID92867209
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C24H28N2O5S/c1-15-8-9-16(2)20(12-15)25-32(29,30)22-13-17(10-11-21(22)31-3)14-26-23(27)18-6-4-5-7-19(18)24(26)28/h8-13,18-19,25H,4-7,14H2,1-3H3/t18-,19-/m1/s1
InChIKeyPSRMJPNBRCZMCB-RTBURBONSA-N
XLogP3.79
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide with MolForge

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Related Compounds

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-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-chloro-2-methylphenyl)-2-methoxybenzenesulfonamide
CID 98296246
5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methoxybenzenesulfonamide
CID 98296364
N-(2,4-dimethoxyphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296225
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-cyclooctyl-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
CID 46296321
5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methoxy-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 98296383
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methoxy-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 98296384
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-(3-methoxyphenyl)-2-methylbenzenesulfonamide
CID 98296093
(3aS,7aS)-2-[[3-(azepan-1-ylsulfonyl)-4-methoxyphenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98226607

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-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide (CID 92867209) is 5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide is COc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1cc(C)ccc1C.
What is the InChIKey of 5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide?
The InChIKey is PSRMJPNBRCZMCB-RTBURBONSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-15-8-9-16(2)20(12-15)25-32(29,30)22-13-17(10-11-21(22)31-3)14-26-23(27)18-6-4-5-7-19(18)24(26)28/h8-13,18-19,25H,4-7,14H2,1-3H3/t18-,19-/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-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide?
5-[[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide has a molecular weight of 456.56 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 92867209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).