4-[[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]methyl]benzenesulfonamide

C23H23ClN2O7S — CID 163046589

About 4-[[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]methyl]benzenesulfonamide

4-[[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]methyl]benzenesulfonamide (PubChem CID 163046589) has the molecular formula C23H23ClN2O7S and a molecular weight of 506.96 g/mol. Its IUPAC name is 4-[[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]methyl]benzenesulfonamide
• PubChem CID: 163046589
• Molecular Formula: C23H23ClN2O7S
• Molecular Weight: 506.96 g/mol
• Exact Mass: 506.09
• IUPAC Name: 4-[[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]methyl]benzenesulfonamide
• SMILES: COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NCc3ccc(S(N)(=O)=O)cc3)CC1C)C2=O
• InChI: InChI=1S/C23H23ClN2O7S/c1-12-8-14(26-11-13-4-6-15(7-5-13)34(25,29)30)9-18(27)23(12)22(28)19-16(31-2)10-17(32-3)20(24)21(19)33-23/h4-7,9-10,12,26H,8,11H2,1-3H3,(H2,25,29,30)
• InChIKey: GZSVJCSUHOEAFJ-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 134.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.96
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]methyl]benzenesulfonamide?

The IUPAC name of 4-[[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]methyl]benzenesulfonamide (CID 163046589) is 4-[[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]methyl]benzenesulfonamide is COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NCc3ccc(S(N)(=O)=O)cc3)CC1C)C2=O.

What is the InChIKey of 4-[[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]methyl]benzenesulfonamide?

The InChIKey is GZSVJCSUHOEAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O7S/c1-12-8-14(26-11-13-4-6-15(7-5-13)34(25,29)30)9-18(27)23(12)22(28)19-16(31-2)10-17(32-3)20(24)21(19)33-23/h4-7,9-10,12,26H,8,11H2,1-3H3,(H2,25,29,30).

What are the key properties of 4-[[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]methyl]benzenesulfonamide?

4-[[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]methyl]benzenesulfonamide has a molecular weight of 506.96 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 163046589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).