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

C24H20FN3O5S — CID 56961012

IUPAC2-[[4-(4-fluorophenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2ccccc2c1=O)S(=O)(=O)Cc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FN3O5S/c25-19-11-9-18(10-12-19)17-7-5-16(6-8-17)15-34(32,33)22(24(30)31)13-14-28-23(29)20-3-1-2-4-21(20)26-27-28/h1-12,22H,13-15H2,(H,30,31)
InChIKeyBEPFHJZYOWPLSG-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.06
Rot. Bonds8

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

2-[[4-(4-fluorophenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56961012) has the molecular formula C24H20FN3O5S and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56961012
Molecular FormulaC24H20FN3O5S
Molecular Weight481.51 g/mol
Exact Mass481.11
IUPAC Name2-[[4-(4-fluorophenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2ccccc2c1=O)S(=O)(=O)Cc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H20FN3O5S/c25-19-11-9-18(10-12-19)17-7-5-16(6-8-17)15-34(32,33)22(24(30)31)13-14-28-23(29)20-3-1-2-4-21(20)26-27-28/h1-12,22H,13-15H2,(H,30,31)
InChIKeyBEPFHJZYOWPLSG-UHFFFAOYSA-N
XLogP3.06
TPSA119.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.06
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]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[[4-(4-fluorophenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56961012) is 2-[[4-(4-fluorophenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[[4-(4-fluorophenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(O)C(CCn1nnc2ccccc2c1=O)S(=O)(=O)Cc1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is BEPFHJZYOWPLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O5S/c25-19-11-9-18(10-12-19)17-7-5-16(6-8-17)15-34(32,33)22(24(30)31)13-14-28-23(29)20-3-1-2-4-21(20)26-27-28/h1-12,22H,13-15H2,(H,30,31).
What are the key properties of 2-[[4-(4-fluorophenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[[4-(4-fluorophenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 481.51 g/mol, XLogP of 3.06, 8 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]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56961012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).