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

C25H22FN3O5S — CID 56960872

IUPAC2-[[4-(4-fluoro-3-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1cc(-c2ccc(CS(=O)(=O)C(CCn3nnc4ccccc4c3=O)C(=O)O)cc2)ccc1F
InChIInChI=1S/C25H22FN3O5S/c1-16-14-19(10-11-21(16)26)18-8-6-17(7-9-18)15-35(33,34)23(25(31)32)12-13-29-24(30)20-4-2-3-5-22(20)27-28-29/h2-11,14,23H,12-13,15H2,1H3,(H,31,32)
InChIKeyHWFCIMQEVCTOQA-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.36
Rot. Bonds8

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

2-[[4-(4-fluoro-3-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56960872) has the molecular formula C25H22FN3O5S and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-[[4-(4-fluoro-3-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[[4-(4-fluoro-3-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56960872
Molecular FormulaC25H22FN3O5S
Molecular Weight495.53 g/mol
Exact Mass495.13
IUPAC Name2-[[4-(4-fluoro-3-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1cc(-c2ccc(CS(=O)(=O)C(CCn3nnc4ccccc4c3=O)C(=O)O)cc2)ccc1F
InChIInChI=1S/C25H22FN3O5S/c1-16-14-19(10-11-21(16)26)18-8-6-17(7-9-18)15-35(33,34)23(25(31)32)12-13-29-24(30)20-4-2-3-5-22(20)27-28-29/h2-11,14,23H,12-13,15H2,1H3,(H,31,32)
InChIKeyHWFCIMQEVCTOQA-UHFFFAOYSA-N
XLogP3.36
TPSA119.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(4-fluoro-3-methylphenyl)phenyl]methylsulfonyl]-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

Related Compounds

(1R,2S,5R)-2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 10875332
(2R)-2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947440
(2R)-2-[4-(3-fluoro-4-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947441
(2S)-2-[4-(3-fluoro-4-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947719
(2R)-2-[4-(4-fluoro-3-methylphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947847
2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56948818
(2R)-2-[4-(4-fluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56949316
2-[(4-{[(3-fluorophenyl)carbonyl]amino}phenyl)sulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)butanoic acid
CID 56959289
4-(4-Oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid
CID 56960314
2-[4-[(4-Fluorobenzoyl)amino]phenyl]sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960450
2-[4-(3,4-Difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960592
2-[[4-(4-Chlorophenyl)phenyl]methylsulfonyl]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid
CID 56960593

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluoro-3-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[[4-(4-fluoro-3-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56960872) is 2-[[4-(4-fluoro-3-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[[4-(4-fluoro-3-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[[4-(4-fluoro-3-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is Cc1cc(-c2ccc(CS(=O)(=O)C(CCn3nnc4ccccc4c3=O)C(=O)O)cc2)ccc1F.
What is the InChIKey of 2-[[4-(4-fluoro-3-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is HWFCIMQEVCTOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5S/c1-16-14-19(10-11-21(16)26)18-8-6-17(7-9-18)15-35(33,34)23(25(31)32)12-13-29-24(30)20-4-2-3-5-22(20)27-28-29/h2-11,14,23H,12-13,15H2,1H3,(H,31,32).
What are the key properties of 2-[[4-(4-fluoro-3-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[[4-(4-fluoro-3-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 495.53 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluoro-3-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56960872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).