2-fluoroethyl-dimethyl-[[5-[[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]methyl]furan-2-yl]methyl]azanium bromide

C23H32BrFN6O4S — CID 57479990

About 2-fluoroethyl-dimethyl-[[5-[[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]methyl]furan-2-yl]methyl]azanium bromide

2-fluoroethyl-dimethyl-[[5-[[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]methyl]furan-2-yl]methyl]azanium bromide (PubChem CID 57479990) has the molecular formula C23H32BrFN6O4S and a molecular weight of 587.52 g/mol. Its IUPAC name is 2-fluoroethyl-dimethyl-[[5-[[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]methyl]furan-2-yl]methyl]azanium bromide.

Molecular Properties

• Compound Name: 2-fluoroethyl-dimethyl-[[5-[[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]methyl]furan-2-yl]methyl]azanium bromide
• PubChem CID: 57479990
• Molecular Formula: C23H32BrFN6O4S
• Molecular Weight: 587.52 g/mol
• Exact Mass: 586.14
• IUPAC Name: 2-fluoroethyl-dimethyl-[[5-[[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]methyl]furan-2-yl]methyl]azanium bromide
• SMILES: CC(C)C(C(=O)NCc1ccc(C[N+](C)(C)CCF)o1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1.[Br-]
• InChI: InChI=1S/C23H31FN6O4S.BrH/c1-16(2)22(23(31)26-13-18-7-8-19(34-18)15-30(3,4)12-11-24)29-14-21(27-28-29)17-5-9-20(10-6-17)35(25,32)33;/h5-10,14,16,22H,11-13,15H2,1-4H3,(H2-,25,26,31,32,33);1H
• InChIKey: QRBWXODWJJVULH-UHFFFAOYSA-N
• XLogP: -0.75
• TPSA: 133.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.52
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl-dimethyl-[[5-[[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]methyl]furan-2-yl]methyl]azanium bromide?

The IUPAC name of 2-fluoroethyl-dimethyl-[[5-[[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]methyl]furan-2-yl]methyl]azanium bromide (CID 57479990) is 2-fluoroethyl-dimethyl-[[5-[[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]methyl]furan-2-yl]methyl]azanium bromide.

What is the SMILES notation for 2-fluoroethyl-dimethyl-[[5-[[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]methyl]furan-2-yl]methyl]azanium bromide?

The canonical SMILES for 2-fluoroethyl-dimethyl-[[5-[[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]methyl]furan-2-yl]methyl]azanium bromide is CC(C)C(C(=O)NCc1ccc(C[N+](C)(C)CCF)o1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1.[Br-].

What is the InChIKey of 2-fluoroethyl-dimethyl-[[5-[[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]methyl]furan-2-yl]methyl]azanium bromide?

The InChIKey is QRBWXODWJJVULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O4S.BrH/c1-16(2)22(23(31)26-13-18-7-8-19(34-18)15-30(3,4)12-11-24)29-14-21(27-28-29)17-5-9-20(10-6-17)35(25,32)33;/h5-10,14,16,22H,11-13,15H2,1-4H3,(H2-,25,26,31,32,33);1H.

What are the key properties of 2-fluoroethyl-dimethyl-[[5-[[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]methyl]furan-2-yl]methyl]azanium bromide?

2-fluoroethyl-dimethyl-[[5-[[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]methyl]furan-2-yl]methyl]azanium bromide has a molecular weight of 587.52 g/mol, XLogP of -0.75, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoroethyl-dimethyl-[[5-[[[3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanoyl]amino]methyl]furan-2-yl]methyl]azanium bromide is sourced from PubChem (CID 57479990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).