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

C25H18F4N4O6S — CID 66826301

IUPAC2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(Nc1ccc(S(=O)(=O)C(CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C25H18F4N4O6S/c26-19-10-5-14(13-18(19)25(27,28)29)22(34)30-15-6-8-16(9-7-15)40(38,39)21(24(36)37)11-12-33-23(35)17-3-1-2-4-20(17)31-32-33/h1-10,13,21H,11-12H2,(H,30,34)(H,36,37)
InChIKeyFYLSCPYHOKSKLA-UHFFFAOYSA-N
MW578.50 g/mol
LogP3.52
Rot. Bonds8

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

2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66826301) has the molecular formula C25H18F4N4O6S and a molecular weight of 578.50 g/mol. Its IUPAC name is 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66826301
Molecular FormulaC25H18F4N4O6S
Molecular Weight578.50 g/mol
Exact Mass578.09
IUPAC Name2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(Nc1ccc(S(=O)(=O)C(CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C25H18F4N4O6S/c26-19-10-5-14(13-18(19)25(27,28)29)22(34)30-15-6-8-16(9-7-15)40(38,39)21(24(36)37)11-12-33-23(35)17-3-1-2-4-20(17)31-32-33/h1-10,13,21H,11-12H2,(H,30,34)(H,36,37)
InChIKeyFYLSCPYHOKSKLA-UHFFFAOYSA-N
XLogP3.52
TPSA148.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66826301) is 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]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)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is FYLSCPYHOKSKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N4O6S/c26-19-10-5-14(13-18(19)25(27,28)29)22(34)30-15-6-8-16(9-7-15)40(38,39)21(24(36)37)11-12-33-23(35)17-3-1-2-4-20(17)31-32-33/h1-10,13,21H,11-12H2,(H,30,34)(H,36,37).
What are the key properties of 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 578.50 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66826301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).