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

C25H22FN3O5S — CID 56960595

IUPAC2-[4-(3-fluoro-4-methylphenyl)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(C)c(F)c4)cc3)c(=O)c2c1
InChIInChI=1S/C25H22FN3O5S/c1-15-3-10-22-20(13-15)24(30)29(28-27-22)12-11-23(25(31)32)35(33,34)19-8-6-17(7-9-19)18-5-4-16(2)21(26)14-18/h3-10,13-14,23H,11-12H2,1-2H3,(H,31,32)
InChIKeyNYPVGBIFJRMANI-UHFFFAOYSA-N
MW495.53 g/mol
LogP3.53
Rot. Bonds7

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

2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56960595) has the molecular formula C25H22FN3O5S and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56960595
Molecular FormulaC25H22FN3O5S
Molecular Weight495.53 g/mol
Exact Mass495.13
IUPAC Name2-[4-(3-fluoro-4-methylphenyl)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(C)c(F)c4)cc3)c(=O)c2c1
InChIInChI=1S/C25H22FN3O5S/c1-15-3-10-22-20(13-15)24(30)29(28-27-22)12-11-23(25(31)32)35(33,34)19-8-6-17(7-9-19)18-5-4-16(2)21(26)14-18/h3-10,13-14,23H,11-12H2,1-2H3,(H,31,32)
InChIKeyNYPVGBIFJRMANI-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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56960595) is 2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[4-(3-fluoro-4-methylphenyl)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(C)c(F)c4)cc3)c(=O)c2c1.
What is the InChIKey of 2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is NYPVGBIFJRMANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O5S/c1-15-3-10-22-20(13-15)24(30)29(28-27-22)12-11-23(25(31)32)35(33,34)19-8-6-17(7-9-19)18-5-4-16(2)21(26)14-18/h3-10,13-14,23H,11-12H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfonyl-4-(6-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-(3-fluoro-4-methylphenyl)phenyl]sulfonyl-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56960595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).