2-[4-(3,4-difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C24H19F2N3O5S — CID 56960592

IUPAC2-[4-(3,4-difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1ccc2nnn(CCC(C(=O)O)S(=O)(=O)c3ccc(-c4ccc(F)c(F)c4)cc3)c(=O)c2c1
InChIInChI=1S/C24H19F2N3O5S/c1-14-2-9-21-18(12-14)23(30)29(28-27-21)11-10-22(24(31)32)35(33,34)17-6-3-15(4-7-17)16-5-8-19(25)20(26)13-16/h2-9,12-13,22H,10-11H2,1H3,(H,31,32)
InChIKeyZTDIEOVTMRMERW-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.36
Rot. Bonds7

About 2-[4-(3,4-difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-[4-(3,4-difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56960592) has the molecular formula C24H19F2N3O5S and a molecular weight of 499.50 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56960592
Molecular FormulaC24H19F2N3O5S
Molecular Weight499.50 g/mol
Exact Mass499.10
IUPAC Name2-[4-(3,4-difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1ccc2nnn(CCC(C(=O)O)S(=O)(=O)c3ccc(-c4ccc(F)c(F)c4)cc3)c(=O)c2c1
InChIInChI=1S/C24H19F2N3O5S/c1-14-2-9-21-18(12-14)23(30)29(28-27-21)11-10-22(24(31)32)35(33,34)17-6-3-15(4-7-17)16-5-8-19(25)20(26)13-16/h2-9,12-13,22H,10-11H2,1H3,(H,31,32)
InChIKeyZTDIEOVTMRMERW-UHFFFAOYSA-N
XLogP3.36
TPSA119.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,2S,5R)-2-[4-(4-methylsulfanylphenyl)phenyl]sulfanyl-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 11123989
(2S)-2-[(S)-[4-(3,4-difluorophenyl)sulfonylphenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56650982
(2R)-2-[4-(3,4-difluorophenyl)-N-methylsulfonylanilino]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56947440
(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
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-Fluoro-4-methylphenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960595
2-[4-(4-Fluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960732
2-[[4-(3-Fluoro-4-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960869
2-[4-(3,4-Difluorophenyl)phenyl]sulfanyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960870

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[4-(3,4-difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56960592) is 2-[4-(3,4-difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is Cc1ccc2nnn(CCC(C(=O)O)S(=O)(=O)c3ccc(-c4ccc(F)c(F)c4)cc3)c(=O)c2c1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is ZTDIEOVTMRMERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O5S/c1-14-2-9-21-18(12-14)23(30)29(28-27-21)11-10-22(24(31)32)35(33,34)17-6-3-15(4-7-17)16-5-8-19(25)20(26)13-16/h2-9,12-13,22H,10-11H2,1H3,(H,31,32).
What are the key properties of 2-[4-(3,4-difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[4-(3,4-difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 499.50 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56960592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).