2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C24H19FN4O6S — CID 56960450

About 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56960450) has the molecular formula C24H19FN4O6S and a molecular weight of 510.50 g/mol. Its IUPAC name is 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
• PubChem CID: 56960450
• Molecular Formula: C24H19FN4O6S
• Molecular Weight: 510.50 g/mol
• Exact Mass: 510.10
• IUPAC Name: 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
• SMILES: O=C(Nc1ccc(S(=O)(=O)C(CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C24H19FN4O6S/c25-16-7-5-15(6-8-16)22(30)26-17-9-11-18(12-10-17)36(34,35)21(24(32)33)13-14-29-23(31)19-3-1-2-4-20(19)27-28-29/h1-12,21H,13-14H2,(H,26,30)(H,32,33)
• InChIKey: NLJBFNOMRFWHFI-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 148.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.50
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

The IUPAC name of 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56960450) is 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

What is the SMILES notation for 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

The canonical SMILES for 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(Nc1ccc(S(=O)(=O)C(CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccc(F)cc1.

What is the InChIKey of 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

The InChIKey is NLJBFNOMRFWHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O6S/c25-16-7-5-15(6-8-16)22(30)26-17-9-11-18(12-10-17)36(34,35)21(24(32)33)13-14-29-23(31)19-3-1-2-4-20(19)27-28-29/h1-12,21H,13-14H2,(H,26,30)(H,32,33).

What are the key properties of 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 510.50 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56960450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).