6-chloro-3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide

C22H26ClN3O6S — CID 137479548

About 6-chloro-3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide

6-chloro-3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (PubChem CID 137479548) has the molecular formula C22H26ClN3O6S and a molecular weight of 495.99 g/mol. Its IUPAC name is 6-chloro-3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
• PubChem CID: 137479548
• Molecular Formula: C22H26ClN3O6S
• Molecular Weight: 495.99 g/mol
• Exact Mass: 495.12
• IUPAC Name: 6-chloro-3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
• SMILES: Cc1ccc(C(Nc2c(Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3O)c(=O)c2=O)C(C)(C)C)o1
• InChI: InChI=1S/C22H26ClN3O6S/c1-11-7-10-14(32-11)21(22(2,3)4)25-16-15(18(28)19(16)29)24-13-9-8-12(23)20(17(13)27)33(30,31)26(5)6/h7-10,21,24-25,27H,1-6H3
• InChIKey: LHTVSAHQWGSGJE-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 128.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.99
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 6-chloro-3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (CID 137479548) is 6-chloro-3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 6-chloro-3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 6-chloro-3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is Cc1ccc(C(Nc2c(Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3O)c(=O)c2=O)C(C)(C)C)o1.

What is the InChIKey of 6-chloro-3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

The InChIKey is LHTVSAHQWGSGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O6S/c1-11-7-10-14(32-11)21(22(2,3)4)25-16-15(18(28)19(16)29)24-13-9-8-12(23)20(17(13)27)33(30,31)26(5)6/h7-10,21,24-25,27H,1-6H3.

What are the key properties of 6-chloro-3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

6-chloro-3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 495.99 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[2-[[2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 137479548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).