2-[4-(4-fluorophenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C24H20FN3O5S — CID 56961471

IUPAC2-[4-(4-fluorophenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1cccc2c(=O)n(CCC(C(=O)O)S(=O)(=O)c3ccc(-c4ccc(F)cc4)cc3)nnc12
InChIInChI=1S/C24H20FN3O5S/c1-15-3-2-4-20-22(15)26-27-28(23(20)29)14-13-21(24(30)31)34(32,33)19-11-7-17(8-12-19)16-5-9-18(25)10-6-16/h2-12,21H,13-14H2,1H3,(H,30,31)
InChIKeyHZFHANLCWKFDKV-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.22
Rot. Bonds7

About 2-[4-(4-fluorophenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-[4-(4-fluorophenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56961471) has the molecular formula C24H20FN3O5S and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56961471
Molecular FormulaC24H20FN3O5S
Molecular Weight481.51 g/mol
Exact Mass481.11
IUPAC Name2-[4-(4-fluorophenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1cccc2c(=O)n(CCC(C(=O)O)S(=O)(=O)c3ccc(-c4ccc(F)cc4)cc3)nnc12
InChIInChI=1S/C24H20FN3O5S/c1-15-3-2-4-20-22(15)26-27-28(23(20)29)14-13-21(24(30)31)34(32,33)19-11-7-17(8-12-19)16-5-9-18(25)10-6-16/h2-12,21H,13-14H2,1H3,(H,30,31)
InChIKeyHZFHANLCWKFDKV-UHFFFAOYSA-N
XLogP3.22
TPSA119.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56961471) is 2-[4-(4-fluorophenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is Cc1cccc2c(=O)n(CCC(C(=O)O)S(=O)(=O)c3ccc(-c4ccc(F)cc4)cc3)nnc12.
What is the InChIKey of 2-[4-(4-fluorophenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is HZFHANLCWKFDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5S/c1-15-3-2-4-20-22(15)26-27-28(23(20)29)14-13-21(24(30)31)34(32,33)19-11-7-17(8-12-19)16-5-9-18(25)10-6-16/h2-12,21H,13-14H2,1H3,(H,30,31).
What are the key properties of 2-[4-(4-fluorophenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[4-(4-fluorophenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 481.51 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56961471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).