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

C25H21F2N3O5S — CID 66826318

IUPAC2-[2-[4-(3,4-difluorophenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2ccccc2c1=O)S(=O)(=O)CCc1ccc(-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C25H21F2N3O5S/c26-20-10-9-18(15-21(20)27)17-7-5-16(6-8-17)12-14-36(34,35)23(25(32)33)11-13-30-24(31)19-3-1-2-4-22(19)28-29-30/h1-10,15,23H,11-14H2,(H,32,33)
InChIKeyPQTRBPPIRAPVKP-UHFFFAOYSA-N
MW513.52 g/mol
LogP3.24
Rot. Bonds9

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

2-[2-[4-(3,4-difluorophenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66826318) has the molecular formula C25H21F2N3O5S and a molecular weight of 513.52 g/mol. Its IUPAC name is 2-[2-[4-(3,4-difluorophenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[2-[4-(3,4-difluorophenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66826318
Molecular FormulaC25H21F2N3O5S
Molecular Weight513.52 g/mol
Exact Mass513.12
IUPAC Name2-[2-[4-(3,4-difluorophenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2ccccc2c1=O)S(=O)(=O)CCc1ccc(-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C25H21F2N3O5S/c26-20-10-9-18(15-21(20)27)17-7-5-16(6-8-17)12-14-36(34,35)23(25(32)33)11-13-30-24(31)19-3-1-2-4-22(19)28-29-30/h1-10,15,23H,11-14H2,(H,32,33)
InChIKeyPQTRBPPIRAPVKP-UHFFFAOYSA-N
XLogP3.24
TPSA119.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66825278
(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
CID 67182987
(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
CID 67182247
(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 67184339
2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66826574
(2S,3R)-5-[4-(4-ethylphenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 67183047
(2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 25009770
2-(4-benzamidophenyl)sulfonyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56959578
2-[4-(4-fluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960732
(2R)-2-[4-(3,4-dimethoxyphenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947721
(2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 67182724
N-[1-(3,4-difluorophenyl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 46649392

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,4-difluorophenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[2-[4-(3,4-difluorophenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66826318) is 2-[2-[4-(3,4-difluorophenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[2-[4-(3,4-difluorophenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[2-[4-(3,4-difluorophenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(O)C(CCn1nnc2ccccc2c1=O)S(=O)(=O)CCc1ccc(-c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 2-[2-[4-(3,4-difluorophenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is PQTRBPPIRAPVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O5S/c26-20-10-9-18(15-21(20)27)17-7-5-16(6-8-17)12-14-36(34,35)23(25(32)33)11-13-30-24(31)19-3-1-2-4-22(19)28-29-30/h1-10,15,23H,11-14H2,(H,32,33).
What are the key properties of 2-[2-[4-(3,4-difluorophenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[2-[4-(3,4-difluorophenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 513.52 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,4-difluorophenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66826318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).