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

C20H28N5O6S+ — CID 59302941

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

3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (PubChem CID 59302941) has the molecular formula C20H28N5O6S+ and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
• PubChem CID: 59302941
• Molecular Formula: C20H28N5O6S+
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.18
• IUPAC Name: 3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
• SMILES: Cc1ccc([C@H](Nc2[nH]o[n+](=O)c2Nc2cccc(S(=O)(=O)N(C)C)c2O)C(C)(C)C)o1
• InChI: InChI=1S/C20H27N5O6S/c1-12-10-11-14(30-12)17(20(2,3)4)22-18-19(25(27)31-23-18)21-13-8-7-9-15(16(13)26)32(28,29)24(5)6/h7-11,17,21H,1-6H3,(H2-,22,23,26,27)/p+1/t17-/m0/s1
• InChIKey: LYJCSUKTTQIFDP-KRWDZBQOSA-O
• XLogP: 3.32
• TPSA: 146.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (CID 59302941) is 3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

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

The canonical SMILES for 3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is Cc1ccc([C@H](Nc2[nH]o[n+](=O)c2Nc2cccc(S(=O)(=O)N(C)C)c2O)C(C)(C)C)o1.

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

The InChIKey is LYJCSUKTTQIFDP-KRWDZBQOSA-O. The full InChI is InChI=1S/C20H27N5O6S/c1-12-10-11-14(30-12)17(20(2,3)4)22-18-19(25(27)31-23-18)21-13-8-7-9-15(16(13)26)32(28,29)24(5)6/h7-11,17,21H,1-6H3,(H2-,22,23,26,27)/p+1/t17-/m0/s1.

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

3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 466.54 g/mol, XLogP of 3.32, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-5-oxo-2H-1,2,5-oxadiazol-5-ium-4-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 59302941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).