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

C20H23N3O5S — CID 92888470

IUPAC5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2C)no1
InChIInChI=1S/C20H23N3O5S/c1-12-7-8-14(10-17(12)29(26,27)22-18-9-13(2)28-21-18)11-23-19(24)15-5-3-4-6-16(15)20(23)25/h7-10,15-16H,3-6,11H2,1-2H3,(H,21,22)/t15-,16-/m0/s1
InChIKeyDQIDRXCIXVVXDL-HOTGVXAUSA-N
MW417.49 g/mol
LogP2.77
Rot. Bonds5

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

5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 92888470) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID92888470
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2C)no1
InChIInChI=1S/C20H23N3O5S/c1-12-7-8-14(10-17(12)29(26,27)22-18-9-13(2)28-21-18)11-23-19(24)15-5-3-4-6-16(15)20(23)25/h7-10,15-16H,3-6,11H2,1-2H3,(H,21,22)/t15-,16-/m0/s1
InChIKeyDQIDRXCIXVVXDL-HOTGVXAUSA-N
XLogP2.77
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide with MolForge

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Related Compounds

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-[[(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-cyclopentyl-2-methylbenzenesulfonamide
CID 98226805
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]-2-methyl-N-propylbenzenesulfonamide
CID 50769217
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,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-N-(5-chloro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 98226779
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
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-(4-fluoro-2-methylphenyl)-2-methylbenzenesulfonamide
CID 98226657

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]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide (CID 92888470) is 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is Cc1cc(NS(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2C)no1.
What is the InChIKey of 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is DQIDRXCIXVVXDL-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-12-7-8-14(10-17(12)29(26,27)22-18-9-13(2)28-21-18)11-23-19(24)15-5-3-4-6-16(15)20(23)25/h7-10,15-16H,3-6,11H2,1-2H3,(H,21,22)/t15-,16-/m0/s1.
What are the key properties of 5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide?
5-[[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 417.49 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 92888470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).