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

C24H20FN5O6S — CID 56961470

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

2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56961470) has the molecular formula C24H20FN5O6S and a molecular weight of 525.52 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
• PubChem CID: 56961470
• Molecular Formula: C24H20FN5O6S
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.11
• IUPAC Name: 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
• SMILES: O=C(Nc1ccc(F)cc1)Nc1ccc(S(=O)(=O)C(CCn2nnc3ccccc3c2=O)C(=O)O)cc1
• InChI: InChI=1S/C24H20FN5O6S/c25-15-5-7-16(8-6-15)26-24(34)27-17-9-11-18(12-10-17)37(35,36)21(23(32)33)13-14-30-22(31)19-3-1-2-4-20(19)28-29-30/h1-12,21H,13-14H2,(H,32,33)(H2,26,27,34)
• InChIKey: FVRIBKSKZNQLOR-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 160.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56961470) is 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

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

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

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

The InChIKey is FVRIBKSKZNQLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O6S/c25-15-5-7-16(8-6-15)26-24(34)27-17-9-11-18(12-10-17)37(35,36)21(23(32)33)13-14-30-22(31)19-3-1-2-4-20(19)28-29-30/h1-12,21H,13-14H2,(H,32,33)(H2,26,27,34).

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

2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 525.52 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56961470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).