4-[[4-(4-nitrobenzoyl)-1',2,3'-trioxospiro[furan-5,2'-indene]-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C28H16N4O9S2 — CID 138455515

About 4-[[4-(4-nitrobenzoyl)-1',2,3'-trioxospiro[furan-5,2'-indene]-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[4-(4-nitrobenzoyl)-1',2,3'-trioxospiro[furan-5,2'-indene]-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 138455515) has the molecular formula C28H16N4O9S2 and a molecular weight of 616.59 g/mol. Its IUPAC name is 4-[[4-(4-nitrobenzoyl)-1',2,3'-trioxospiro[furan-5,2'-indene]-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-(4-nitrobenzoyl)-1',2,3'-trioxospiro[furan-5,2'-indene]-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 138455515
• Molecular Formula: C28H16N4O9S2
• Molecular Weight: 616.59 g/mol
• Exact Mass: 616.04
• IUPAC Name: 4-[[4-(4-nitrobenzoyl)-1',2,3'-trioxospiro[furan-5,2'-indene]-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: O=C1OC2(C(=O)c3ccccc3C2=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)=C1Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C28H16N4O9S2/c33-23(15-5-9-17(10-6-15)32(37)38)21-22(26(36)41-28(21)24(34)19-3-1-2-4-20(19)25(28)35)30-16-7-11-18(12-8-16)43(39,40)31-27-29-13-14-42-27/h1-14,30H,(H,29,31)
• InChIKey: DRNBMNNWTOOOOE-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 191.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.59
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-nitrobenzoyl)-1',2,3'-trioxospiro[furan-5,2'-indene]-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[[4-(4-nitrobenzoyl)-1',2,3'-trioxospiro[furan-5,2'-indene]-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 138455515) is 4-[[4-(4-nitrobenzoyl)-1',2,3'-trioxospiro[furan-5,2'-indene]-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[[4-(4-nitrobenzoyl)-1',2,3'-trioxospiro[furan-5,2'-indene]-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[[4-(4-nitrobenzoyl)-1',2,3'-trioxospiro[furan-5,2'-indene]-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=C1OC2(C(=O)c3ccccc3C2=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)=C1Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.

What is the InChIKey of 4-[[4-(4-nitrobenzoyl)-1',2,3'-trioxospiro[furan-5,2'-indene]-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is DRNBMNNWTOOOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N4O9S2/c33-23(15-5-9-17(10-6-15)32(37)38)21-22(26(36)41-28(21)24(34)19-3-1-2-4-20(19)25(28)35)30-16-7-11-18(12-8-16)43(39,40)31-27-29-13-14-42-27/h1-14,30H,(H,29,31).

What are the key properties of 4-[[4-(4-nitrobenzoyl)-1',2,3'-trioxospiro[furan-5,2'-indene]-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[[4-(4-nitrobenzoyl)-1',2,3'-trioxospiro[furan-5,2'-indene]-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 616.59 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-nitrobenzoyl)-1',2,3'-trioxospiro[furan-5,2'-indene]-3-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 138455515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).