2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid

C23H18N2O5S — CID 127034111

IUPAC2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2ccccc2S(=O)(=O)c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H18N2O5S/c26-22(27)14-20-18-11-5-6-12-19(18)23(28)25(24-20)15-16-8-4-7-13-21(16)31(29,30)17-9-2-1-3-10-17/h1-13H,14-15H2,(H,26,27)
InChIKeyJECRVDOUHGNNHJ-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.90
Rot. Bonds6

About 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid

2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 127034111) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID127034111
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2ccccc2S(=O)(=O)c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H18N2O5S/c26-22(27)14-20-18-11-5-6-12-19(18)23(28)25(24-20)15-16-8-4-7-13-21(16)31(29,30)17-9-2-1-3-10-17/h1-13H,14-15H2,(H,26,27)
InChIKeyJECRVDOUHGNNHJ-UHFFFAOYSA-N
XLogP2.90
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid (CID 127034111) is 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2ccccc2S(=O)(=O)c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is JECRVDOUHGNNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c26-22(27)14-20-18-11-5-6-12-19(18)23(28)25(24-20)15-16-8-4-7-13-21(16)31(29,30)17-9-2-1-3-10-17/h1-13H,14-15H2,(H,26,27).
What are the key properties of 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 434.47 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(benzenesulfonyl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 127034111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).