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

C26H24ClN3O5S — CID 66825278

IUPAC2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1ccc2nnn(CCC(C(=O)O)S(=O)(=O)CCc3ccc(-c4ccc(Cl)cc4)cc3)c(=O)c2c1
InChIInChI=1S/C26H24ClN3O5S/c1-17-2-11-23-22(16-17)25(31)30(29-28-23)14-12-24(26(32)33)36(34,35)15-13-18-3-5-19(6-4-18)20-7-9-21(27)10-8-20/h2-11,16,24H,12-15H2,1H3,(H,32,33)
InChIKeyADJUKZYDLYZQOO-UHFFFAOYSA-N
MW526.01 g/mol
LogP3.92
Rot. Bonds9

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

2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66825278) has the molecular formula C26H24ClN3O5S and a molecular weight of 526.01 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66825278
Molecular FormulaC26H24ClN3O5S
Molecular Weight526.01 g/mol
Exact Mass525.11
IUPAC Name2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1ccc2nnn(CCC(C(=O)O)S(=O)(=O)CCc3ccc(-c4ccc(Cl)cc4)cc3)c(=O)c2c1
InChIInChI=1S/C26H24ClN3O5S/c1-17-2-11-23-22(16-17)25(31)30(29-28-23)14-12-24(26(32)33)36(34,35)15-13-18-3-5-19(6-4-18)20-7-9-21(27)10-8-20/h2-11,16,24H,12-15H2,1H3,(H,32,33)
InChIKeyADJUKZYDLYZQOO-UHFFFAOYSA-N
XLogP3.92
TPSA119.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.01
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66825278) is 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-methyl-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-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is Cc1ccc2nnn(CCC(C(=O)O)S(=O)(=O)CCc3ccc(-c4ccc(Cl)cc4)cc3)c(=O)c2c1.
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is ADJUKZYDLYZQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O5S/c1-17-2-11-23-22(16-17)25(31)30(29-28-23)14-12-24(26(32)33)36(34,35)15-13-18-3-5-19(6-4-18)20-7-9-21(27)10-8-20/h2-11,16,24H,12-15H2,1H3,(H,32,33).
What are the key properties of 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfonyl]-4-(6-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 526.01 g/mol, XLogP of 3.92, 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-methyl-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66825278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).