2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C26H24FN3O5S — CID 56961014

IUPAC2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1ccc(-c2ccc(CCS(=O)(=O)C(CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cc1F
InChIInChI=1S/C26H24FN3O5S/c1-17-6-9-20(16-22(17)27)19-10-7-18(8-11-19)13-15-36(34,35)24(26(32)33)12-14-30-25(31)21-4-2-3-5-23(21)28-29-30/h2-11,16,24H,12-15H2,1H3,(H,32,33)
InChIKeyIEHPXJBTKMORGL-UHFFFAOYSA-N
MW509.56 g/mol
LogP3.41
Rot. Bonds9

About 2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56961014) has the molecular formula C26H24FN3O5S and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56961014
Molecular FormulaC26H24FN3O5S
Molecular Weight509.56 g/mol
Exact Mass509.14
IUPAC Name2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1ccc(-c2ccc(CCS(=O)(=O)C(CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cc1F
InChIInChI=1S/C26H24FN3O5S/c1-17-6-9-20(16-22(17)27)19-10-7-18(8-11-19)13-15-36(34,35)24(26(32)33)12-14-30-25(31)21-4-2-3-5-23(21)28-29-30/h2-11,16,24H,12-15H2,1H3,(H,32,33)
InChIKeyIEHPXJBTKMORGL-UHFFFAOYSA-N
XLogP3.41
TPSA119.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56961014) is 2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is Cc1ccc(-c2ccc(CCS(=O)(=O)C(CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cc1F.
What is the InChIKey of 2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is IEHPXJBTKMORGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O5S/c1-17-6-9-20(16-22(17)27)19-10-7-18(8-11-19)13-15-36(34,35)24(26(32)33)12-14-30-25(31)21-4-2-3-5-23(21)28-29-30/h2-11,16,24H,12-15H2,1H3,(H,32,33).
What are the key properties of 2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 509.56 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56961014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).