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

C20H26ClN5O6S — CID 135968038

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

6-chloro-3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (PubChem CID 135968038) has the molecular formula C20H26ClN5O6S and a molecular weight of 499.98 g/mol. Its IUPAC name is 6-chloro-3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
• PubChem CID: 135968038
• Molecular Formula: C20H26ClN5O6S
• Molecular Weight: 499.98 g/mol
• Exact Mass: 499.13
• IUPAC Name: 6-chloro-3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
• SMILES: Cc1ccc([C@H](Nc2no[n+]([O-])c2Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2O)C(C)(C)C)o1
• InChI: InChI=1S/C20H26ClN5O6S/c1-11-7-10-14(31-11)17(20(2,3)4)23-18-19(26(28)32-24-18)22-13-9-8-12(21)16(15(13)27)33(29,30)25(5)6/h7-10,17,22,27H,1-6H3,(H,23,24)/t17-/m0/s1
• InChIKey: HGKGFYXRNYEXGG-KRWDZBQOSA-N
• XLogP: 3.76
• TPSA: 147.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.98
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-chloro-3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (CID 135968038) is 6-chloro-3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

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

The canonical SMILES for 6-chloro-3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is Cc1ccc([C@H](Nc2no[n+]([O-])c2Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2O)C(C)(C)C)o1.

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

The InChIKey is HGKGFYXRNYEXGG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26ClN5O6S/c1-11-7-10-14(31-11)17(20(2,3)4)23-18-19(26(28)32-24-18)22-13-9-8-12(21)16(15(13)27)33(29,30)25(5)6/h7-10,17,22,27H,1-6H3,(H,23,24)/t17-/m0/s1.

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

6-chloro-3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 499.98 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-2-oxido-1,2,5-oxadiazol-2-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 135968038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).