2-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C25H19F4N5O6S — CID 56961420

About 2-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56961420) has the molecular formula C25H19F4N5O6S and a molecular weight of 593.52 g/mol. Its IUPAC name is 2-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
• PubChem CID: 56961420
• Molecular Formula: C25H19F4N5O6S
• Molecular Weight: 593.52 g/mol
• Exact Mass: 593.10
• IUPAC Name: 2-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]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)Nc1cc(C(F)(F)F)ccc1F
• InChI: InChI=1S/C25H19F4N5O6S/c26-18-10-5-14(25(27,28)29)13-20(18)31-24(38)30-15-6-8-16(9-7-15)41(39,40)21(23(36)37)11-12-34-22(35)17-3-1-2-4-19(17)32-33-34/h1-10,13,21H,11-12H2,(H,36,37)(H2,30,31,38)
• InChIKey: PAVXQMFBKUEGIL-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 160.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

The IUPAC name of 2-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56961420) is 2-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

What is the SMILES notation for 2-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

The canonical SMILES for 2-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]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)Nc1cc(C(F)(F)F)ccc1F.

What is the InChIKey of 2-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

The InChIKey is PAVXQMFBKUEGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N5O6S/c26-18-10-5-14(25(27,28)29)13-20(18)31-24(38)30-15-6-8-16(9-7-15)41(39,40)21(23(36)37)11-12-34-22(35)17-3-1-2-4-19(17)32-33-34/h1-10,13,21H,11-12H2,(H,36,37)(H2,30,31,38).

What are the key properties of 2-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

2-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 593.52 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56961420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).