[4-[(3S,3aS,6aR)-2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate

C29H21N3O8S — CID 124774812

About [4-[(3S,3aS,6aR)-2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate

[4-[(3S,3aS,6aR)-2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate (PubChem CID 124774812) has the molecular formula C29H21N3O8S and a molecular weight of 571.57 g/mol. Its IUPAC name is [4-[(3S,3aS,6aR)-2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [4-[(3S,3aS,6aR)-2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
• PubChem CID: 124774812
• Molecular Formula: C29H21N3O8S
• Molecular Weight: 571.57 g/mol
• Exact Mass: 571.10
• IUPAC Name: [4-[(3S,3aS,6aR)-2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate
• SMILES: O=C1[C@H]2[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1c1ccccc1
• InChI: InChI=1S/C29H21N3O8S/c33-28-25-26(19-14-16-23(17-15-19)40-41(37,38)24-12-5-2-6-13-24)31(21-10-7-11-22(18-21)32(35)36)39-27(25)29(34)30(28)20-8-3-1-4-9-20/h1-18,25-27H/t25-,26+,27+/m0/s1
• InChIKey: NVNKPUXJRAPYLI-OYUWMTPXSA-N
• XLogP: 4.41
• TPSA: 136.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.57
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,3aS,6aR)-2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

The IUPAC name of [4-[(3S,3aS,6aR)-2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate (CID 124774812) is [4-[(3S,3aS,6aR)-2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate.

What is the SMILES notation for [4-[(3S,3aS,6aR)-2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

The canonical SMILES for [4-[(3S,3aS,6aR)-2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate is O=C1[C@H]2[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)N(c3cccc([N+](=O)[O-])c3)O[C@H]2C(=O)N1c1ccccc1.

What is the InChIKey of [4-[(3S,3aS,6aR)-2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

The InChIKey is NVNKPUXJRAPYLI-OYUWMTPXSA-N. The full InChI is InChI=1S/C29H21N3O8S/c33-28-25-26(19-14-16-23(17-15-19)40-41(37,38)24-12-5-2-6-13-24)31(21-10-7-11-22(18-21)32(35)36)39-27(25)29(34)30(28)20-8-3-1-4-9-20/h1-18,25-27H/t25-,26+,27+/m0/s1.

What are the key properties of [4-[(3S,3aS,6aR)-2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate?

[4-[(3S,3aS,6aR)-2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate has a molecular weight of 571.57 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S,3aS,6aR)-2-(3-nitrophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 124774812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).