4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid

C25H20F3N3O6S — CID 56959158

IUPAC4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid
SMILESCc1ccc2c(=O)n(CCC(C(=O)O)S(=O)(=O)c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)nnc2c1
InChIInChI=1S/C25H20F3N3O6S/c1-15-2-11-20-21(14-15)29-30-31(23(20)32)13-12-22(24(33)34)38(35,36)19-9-5-17(6-10-19)16-3-7-18(8-4-16)37-25(26,27)28/h2-11,14,22H,12-13H2,1H3,(H,33,34)
InChIKeyICVDGTMULAGCEJ-UHFFFAOYSA-N
MW547.51 g/mol
LogP3.98
Rot. Bonds8

About 4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid

4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid (PubChem CID 56959158) has the molecular formula C25H20F3N3O6S and a molecular weight of 547.51 g/mol. Its IUPAC name is 4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid
PubChem CID56959158
Molecular FormulaC25H20F3N3O6S
Molecular Weight547.51 g/mol
Exact Mass547.10
IUPAC Name4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid
SMILESCc1ccc2c(=O)n(CCC(C(=O)O)S(=O)(=O)c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)nnc2c1
InChIInChI=1S/C25H20F3N3O6S/c1-15-2-11-20-21(14-15)29-30-31(23(20)32)13-12-22(24(33)34)38(35,36)19-9-5-17(6-10-19)16-3-7-18(8-4-16)37-25(26,27)28/h2-11,14,22H,12-13H2,1H3,(H,33,34)
InChIKeyICVDGTMULAGCEJ-UHFFFAOYSA-N
XLogP3.98
TPSA128.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid?
The IUPAC name of 4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid (CID 56959158) is 4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid.
What is the SMILES notation for 4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid?
The canonical SMILES for 4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid is Cc1ccc2c(=O)n(CCC(C(=O)O)S(=O)(=O)c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)nnc2c1.
What is the InChIKey of 4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid?
The InChIKey is ICVDGTMULAGCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O6S/c1-15-2-11-20-21(14-15)29-30-31(23(20)32)13-12-22(24(33)34)38(35,36)19-9-5-17(6-10-19)16-3-7-18(8-4-16)37-25(26,27)28/h2-11,14,22H,12-13H2,1H3,(H,33,34).
What are the key properties of 4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid?
4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid has a molecular weight of 547.51 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylbutanoic acid is sourced from PubChem (CID 56959158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).