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

C23H25FN2O5S — CID 98296364

IUPAC5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1ccc(F)cc1C
InChIInChI=1S/C23H25FN2O5S/c1-14-11-16(24)8-9-19(14)25-32(29,30)21-12-15(7-10-20(21)31-2)13-26-22(27)17-5-3-4-6-18(17)23(26)28/h7-12,17-18,25H,3-6,13H2,1-2H3/t17-,18+
InChIKeyFJVAYQHKHLBJFP-HDICACEKSA-N
MW460.53 g/mol
LogP3.62
Rot. Bonds6

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

5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methoxybenzenesulfonamide (PubChem CID 98296364) has the molecular formula C23H25FN2O5S and a molecular weight of 460.53 g/mol. Its IUPAC name is 5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methoxybenzenesulfonamide
PubChem CID98296364
Molecular FormulaC23H25FN2O5S
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC Name5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1ccc(F)cc1C
InChIInChI=1S/C23H25FN2O5S/c1-14-11-16(24)8-9-19(14)25-32(29,30)21-12-15(7-10-20(21)31-2)13-26-22(27)17-5-3-4-6-18(17)23(26)28/h7-12,17-18,25H,3-6,13H2,1-2H3/t17-,18+
InChIKeyFJVAYQHKHLBJFP-HDICACEKSA-N
XLogP3.62
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methoxybenzenesulfonamide 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,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 98226657
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,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methoxybenzenesulfonamide
CID 92867209
N-(2,4-dimethoxyphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296225
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-(4-chloro-2-fluorophenyl)-2-methylbenzenesulfonamide
CID 98296221
1-N,3-N-bis(4-fluoro-2-methylphenyl)-4-methoxybenzene-1,3-disulfonamide
CID 138393240
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(3-methoxyphenyl)-2-methylbenzenesulfonamide
CID 98296093
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(2,5-dimethylphenyl)-2-methylbenzenesulfonamide
CID 98226698

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 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) is 5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methoxybenzenesulfonamide is COc1ccc(CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)Nc1ccc(F)cc1C.
What is the InChIKey of 5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methoxybenzenesulfonamide?
The InChIKey is FJVAYQHKHLBJFP-HDICACEKSA-N. The full InChI is InChI=1S/C23H25FN2O5S/c1-14-11-16(24)8-9-19(14)25-32(29,30)21-12-15(7-10-20(21)31-2)13-26-22(27)17-5-3-4-6-18(17)23(26)28/h7-12,17-18,25H,3-6,13H2,1-2H3/t17-,18+.
What are the key properties of 5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methoxybenzenesulfonamide?
5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methoxybenzenesulfonamide has a molecular weight of 460.53 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(4-fluoro-2-methylphenyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 98296364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).