2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C25H22FN3O5S — CID 56961472

IUPAC2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1cc(-c2ccc(S(=O)(=O)C(CCn3nnc4c(C)cccc4c3=O)C(=O)O)cc2)ccc1F
InChIInChI=1S/C25H22FN3O5S/c1-15-4-3-5-20-23(15)27-28-29(24(20)30)13-12-22(25(31)32)35(33,34)19-9-6-17(7-10-19)18-8-11-21(26)16(2)14-18/h3-11,14,22H,12-13H2,1-2H3,(H,31,32)
InChIKeyRLCMLCVVZZHGMX-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.53
Rot. Bonds7

About 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56961472) 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]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56961472
Molecular FormulaC25H22FN3O5S
Molecular Weight495.53 g/mol
Exact Mass495.13
IUPAC Name2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1cc(-c2ccc(S(=O)(=O)C(CCn3nnc4c(C)cccc4c3=O)C(=O)O)cc2)ccc1F
InChIInChI=1S/C25H22FN3O5S/c1-15-4-3-5-20-23(15)27-28-29(24(20)30)13-12-22(25(31)32)35(33,34)19-9-6-17(7-10-19)18-8-11-21(26)16(2)14-18/h3-11,14,22H,12-13H2,1-2H3,(H,31,32)
InChIKeyRLCMLCVVZZHGMX-UHFFFAOYSA-N
XLogP3.53
TPSA119.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid with MolForge

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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
2-[(4-{[(3-fluorophenyl)carbonyl]amino}phenyl)sulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3(4H)-yl)butanoic acid
CID 56959289
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-(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
2-[[4-(4-Fluoro-3-methylphenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56960872
2-[[4-(4-Fluorophenyl)phenyl]methylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56961012
2-[2-[4-(3-Fluoro-4-methylphenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56961014
2-[2-[4-[(3-Fluorobenzoyl)amino]phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56961418

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56961472) is 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is Cc1cc(-c2ccc(S(=O)(=O)C(CCn3nnc4c(C)cccc4c3=O)C(=O)O)cc2)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is RLCMLCVVZZHGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5S/c1-15-4-3-5-20-23(15)27-28-29(24(20)30)13-12-22(25(31)32)35(33,34)19-9-6-17(7-10-19)18-8-11-21(26)16(2)14-18/h3-11,14,22H,12-13H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[4-(4-fluoro-3-methylphenyl)phenyl]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 495.53 g/mol, XLogP of 3.53, 7 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]sulfonyl-4-(8-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56961472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).