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

C25H25N3O5S — CID 92888479

IUPAC5-[[(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
SMILESCc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1ccc(-c2ccno2)cc1
InChIInChI=1S/C25H25N3O5S/c1-16-6-7-17(15-28-24(29)20-4-2-3-5-21(20)25(28)30)14-23(16)34(31,32)27-19-10-8-18(9-11-19)22-12-13-26-33-22/h6-14,20-21,27H,2-5,15H2,1H3/t20-,21-/m0/s1
InChIKeyFWSDHRAOVQLXCE-SFTDATJTSA-N
MW479.56 g/mol
LogP4.13
Rot. Bonds6

About 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

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 (PubChem CID 92888479) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 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-[4-(1,2-oxazol-5-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-[[(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
PubChem CID92888479
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC Name5-[[(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
SMILESCc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1ccc(-c2ccno2)cc1
InChIInChI=1S/C25H25N3O5S/c1-16-6-7-17(15-28-24(29)20-4-2-3-5-21(20)25(28)30)14-23(16)34(31,32)27-19-10-8-18(9-11-19)22-12-13-26-33-22/h6-14,20-21,27H,2-5,15H2,1H3/t20-,21-/m0/s1
InChIKeyFWSDHRAOVQLXCE-SFTDATJTSA-N
XLogP4.13
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.13
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-[4-(1,2-oxazol-5-yl)phenyl]benzenesulfonamide with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-5-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-2-methylbenzenesulfonamide
CID 46296265
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-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 92888470
methyl 4-[[5-[[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl]-2-methylphenyl]sulfonylamino]benzoate
CID 98226714
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-(3-methoxyphenyl)-2-methylbenzenesulfonamide
CID 98296093
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-[[(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-[(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 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?
The IUPAC name of 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) is 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.
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-[4-(1,2-oxazol-5-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 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 is Cc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)Nc1ccc(-c2ccno2)cc1.
What is the InChIKey of 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?
The InChIKey is FWSDHRAOVQLXCE-SFTDATJTSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-16-6-7-17(15-28-24(29)20-4-2-3-5-21(20)25(28)30)14-23(16)34(31,32)27-19-10-8-18(9-11-19)22-12-13-26-33-22/h6-14,20-21,27H,2-5,15H2,1H3/t20-,21-/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-[4-(1,2-oxazol-5-yl)phenyl]benzenesulfonamide?
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 has a molecular weight of 479.56 g/mol, XLogP of 4.13, 6 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-[4-(1,2-oxazol-5-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 92888479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).