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

C24H23ClN2O8S — CID 163082948

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

4-[[(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)methylideneamino]methyl]benzenesulfonamide (PubChem CID 163082948) has the molecular formula C24H23ClN2O8S and a molecular weight of 534.97 g/mol. Its IUPAC name is 4-[[(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)methylideneamino]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)methylideneamino]methyl]benzenesulfonamide
• PubChem CID: 163082948
• Molecular Formula: C24H23ClN2O8S
• Molecular Weight: 534.97 g/mol
• Exact Mass: 534.09
• IUPAC Name: 4-[[(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)methylideneamino]methyl]benzenesulfonamide
• SMILES: COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(/C=N/Cc2ccc(S(N)(=O)=O)cc2)C(=O)CC1C
• InChI: InChI=1S/C24H23ClN2O8S/c1-12-8-16(28)15(11-27-10-13-4-6-14(7-5-13)36(26,31)32)22(29)24(12)23(30)19-17(33-2)9-18(34-3)20(25)21(19)35-24/h4-7,9,11-12,29H,8,10H2,1-3H3,(H2,26,31,32)/b27-11+
• InChIKey: NTQZXLFUAHQZFJ-LUOAPIJWSA-N
• XLogP: 3.01
• TPSA: 154.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.97
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)methylideneamino]methyl]benzenesulfonamide (CID 163082948) is 4-[[(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)methylideneamino]methyl]benzenesulfonamide.

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

The canonical SMILES for 4-[[(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)methylideneamino]methyl]benzenesulfonamide is COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(/C=N/Cc2ccc(S(N)(=O)=O)cc2)C(=O)CC1C.

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

The InChIKey is NTQZXLFUAHQZFJ-LUOAPIJWSA-N. The full InChI is InChI=1S/C24H23ClN2O8S/c1-12-8-16(28)15(11-27-10-13-4-6-14(7-5-13)36(26,31)32)22(29)24(12)23(30)19-17(33-2)9-18(34-3)20(25)21(19)35-24/h4-7,9,11-12,29H,8,10H2,1-3H3,(H2,26,31,32)/b27-11+.

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

4-[[(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)methylideneamino]methyl]benzenesulfonamide has a molecular weight of 534.97 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)methylideneamino]methyl]benzenesulfonamide is sourced from PubChem (CID 163082948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).