3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione

C22H24N4O5S — CID 24981246

IUPAC3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cn3[nH]c(=O)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C22H24N4O5S/c1-15-7-8-16(2)19(13-15)32(30,31)25-11-9-24(10-12-25)20(27)14-26-22(29)18-6-4-3-5-17(18)21(28)23-26/h3-8,13H,9-12,14H2,1-2H3,(H,23,28)
InChIKeyPQWSMBHWTRMQAU-UHFFFAOYSA-N
MW456.52 g/mol
LogP0.84
Rot. Bonds4

About 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione

3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione (PubChem CID 24981246) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
PubChem CID24981246
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cn3[nH]c(=O)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C22H24N4O5S/c1-15-7-8-16(2)19(13-15)32(30,31)25-11-9-24(10-12-25)20(27)14-26-22(29)18-6-4-3-5-17(18)21(28)23-26/h3-8,13H,9-12,14H2,1-2H3,(H,23,28)
InChIKeyPQWSMBHWTRMQAU-UHFFFAOYSA-N
XLogP0.84
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 2108382
3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 25102422
1-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8638988
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
3-(2-oxo-2-pyrrolidin-1-ylethyl)-2H-phthalazine-1,4-dione
CID 16614267
3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 51145503
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748
N-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]benzamide
CID 24634807
3-cyclopropyl-2-[3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 55360286
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione
CID 40711327
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 7661856

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione (CID 24981246) is 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cn3[nH]c(=O)c4ccccc4c3=O)CC2)c1.
What is the InChIKey of 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The InChIKey is PQWSMBHWTRMQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-15-7-8-16(2)19(13-15)32(30,31)25-11-9-24(10-12-25)20(27)14-26-22(29)18-6-4-3-5-17(18)21(28)23-26/h3-8,13H,9-12,14H2,1-2H3,(H,23,28).
What are the key properties of 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione has a molecular weight of 456.52 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 24981246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).