3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C22H22N4O6S — CID 2099047

IUPAC3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)CC2)cc1
InChIInChI=1S/C22H22N4O6S/c1-15-6-8-16(9-7-15)33(31,32)25-12-10-24(11-13-25)19(27)14-26-21(28)18-5-3-2-4-17(18)20(23-26)22(29)30/h2-9H,10-14H2,1H3,(H,29,30)
InChIKeyGTFXCUPVAJVCHJ-UHFFFAOYSA-N
MW470.51 g/mol
LogP0.94
Rot. Bonds5

About 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2099047) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2099047
Molecular FormulaC22H22N4O6S
Molecular Weight470.51 g/mol
Exact Mass470.13
IUPAC Name3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)CC2)cc1
InChIInChI=1S/C22H22N4O6S/c1-15-6-8-16(9-7-15)33(31,32)25-12-10-24(11-13-25)19(27)14-26-21(28)18-5-3-2-4-17(18)20(23-26)22(29)30/h2-9H,10-14H2,1H3,(H,29,30)
InChIKeyGTFXCUPVAJVCHJ-UHFFFAOYSA-N
XLogP0.94
TPSA129.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2099047) is 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is GTFXCUPVAJVCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S/c1-15-6-8-16(9-7-15)33(31,32)25-12-10-24(11-13-25)19(27)14-26-21(28)18-5-3-2-4-17(18)20(23-26)22(29)30/h2-9H,10-14H2,1H3,(H,29,30).
What are the key properties of 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 470.51 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2099047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).