2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C25H21ClFN3O5S — CID 66825219

IUPAC2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2ccc(F)cc2c1=O)S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClFN3O5S/c26-19-7-5-18(6-8-19)17-3-1-16(2-4-17)12-14-36(34,35)23(25(32)33)11-13-30-24(31)21-15-20(27)9-10-22(21)28-29-30/h1-10,15,23H,11-14H2,(H,32,33)
InChIKeyHOSMPTPBEXPHNY-UHFFFAOYSA-N
MW529.98 g/mol
LogP3.75
Rot. Bonds9

About 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66825219) has the molecular formula C25H21ClFN3O5S and a molecular weight of 529.98 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66825219
Molecular FormulaC25H21ClFN3O5S
Molecular Weight529.98 g/mol
Exact Mass529.09
IUPAC Name2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2ccc(F)cc2c1=O)S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H21ClFN3O5S/c26-19-7-5-18(6-8-19)17-3-1-16(2-4-17)12-14-36(34,35)23(25(32)33)11-13-30-24(31)21-15-20(27)9-10-22(21)28-29-30/h1-10,15,23H,11-14H2,(H,32,33)
InChIKeyHOSMPTPBEXPHNY-UHFFFAOYSA-N
XLogP3.75
TPSA119.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.98
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-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

(1S,2R,5S)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 9870269
(1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 9891814
(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
(1R,2S,5R)-2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 10929404
(1R,2S,5R)-2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 11135133
2-[4-(4-Chlorophenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 18173180
(2S,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 25008863
2-[4-(4-chlorophenyl)-N-methylsulfonylanilino]-4-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]butanoic acid
CID 56949182
4-(4-Oxo-1,2,3-benzotriazin-3-yl)-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethylsulfonyl]butanoic acid
CID 56960314
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
2-[4-(3-Fluoro-4-methylphenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960595

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66825219) is 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(O)C(CCn1nnc2ccc(F)cc2c1=O)S(=O)(=O)CCc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is HOSMPTPBEXPHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O5S/c26-19-7-5-18(6-8-19)17-3-1-16(2-4-17)12-14-36(34,35)23(25(32)33)11-13-30-24(31)21-15-20(27)9-10-22(21)28-29-30/h1-10,15,23H,11-14H2,(H,32,33).
What are the key properties of 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 529.98 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66825219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).