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

C24H26N2O6S — CID 98226714

IUPACmethyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@H]4C3=O)ccc2C)cc1
InChIInChI=1S/C24H26N2O6S/c1-15-7-8-16(14-26-22(27)19-5-3-4-6-20(19)23(26)28)13-21(15)33(30,31)25-18-11-9-17(10-12-18)24(29)32-2/h7-13,19-20,25H,3-6,14H2,1-2H3/t19-,20+
InChIKeyLVKPJDMISWHSJQ-BGYRXZFFSA-N
MW470.55 g/mol
LogP3.26
Rot. Bonds6

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

methyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate (PubChem CID 98226714) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is methyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate
PubChem CID98226714
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Namemethyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@H]4C3=O)ccc2C)cc1
InChIInChI=1S/C24H26N2O6S/c1-15-7-8-16(14-26-22(27)19-5-3-4-6-20(19)23(26)28)13-21(15)33(30,31)25-18-11-9-17(10-12-18)24(29)32-2/h7-13,19-20,25H,3-6,14H2,1-2H3/t19-,20+
InChIKeyLVKPJDMISWHSJQ-BGYRXZFFSA-N
XLogP3.26
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate with MolForge

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Related Compounds

N-(4-acetylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296224
N-(3-chloro-4-methylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296265
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-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
5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-cyclohexyl-2-methylbenzenesulfonamide
CID 98296100
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methyl-N-[4-(1,2-oxazol-5-yl)phenyl]benzenesulfonamide
CID 92888479
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
N-(2,4-dimethoxyphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296225
methyl 4-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]benzoate
CID 114512769
5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methyl-N-propylbenzenesulfonamide
CID 50769217

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate?
The IUPAC name of methyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate (CID 98226714) is methyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@H]4C3=O)ccc2C)cc1.
What is the InChIKey of methyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate?
The InChIKey is LVKPJDMISWHSJQ-BGYRXZFFSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-15-7-8-16(14-26-22(27)19-5-3-4-6-20(19)23(26)28)13-21(15)33(30,31)25-18-11-9-17(10-12-18)24(29)32-2/h7-13,19-20,25H,3-6,14H2,1-2H3/t19-,20+.
What are the key properties of methyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate?
methyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate has a molecular weight of 470.55 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate is sourced from PubChem (CID 98226714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).