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

C21H22N4O5S — CID 2108382

IUPAC3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3[nH]c(=O)c4ccccc4c3=O)CC2)cc1
InChIInChI=1S/C21H22N4O5S/c1-15-6-8-16(9-7-15)31(29,30)24-12-10-23(11-13-24)19(26)14-25-21(28)18-5-3-2-4-17(18)20(27)22-25/h2-9H,10-14H2,1H3,(H,22,27)
InChIKeyLFXGDTSSUVDWIL-UHFFFAOYSA-N
MW442.50 g/mol
LogP0.53
Rot. Bonds4

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

3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione (PubChem CID 2108382) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
PubChem CID2108382
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3[nH]c(=O)c4ccccc4c3=O)CC2)cc1
InChIInChI=1S/C21H22N4O5S/c1-15-6-8-16(9-7-15)31(29,30)24-12-10-23(11-13-24)19(26)14-25-21(28)18-5-3-2-4-17(18)20(27)22-25/h2-9H,10-14H2,1H3,(H,22,27)
InChIKeyLFXGDTSSUVDWIL-UHFFFAOYSA-N
XLogP0.53
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 25102422
3-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 24981246
3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 51145503
10-[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]acridin-9-one
CID 16609883
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione
CID 40711327
2-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 3936870
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 26680979
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione (CID 2108382) is 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione is Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3[nH]c(=O)c4ccccc4c3=O)CC2)cc1.
What is the InChIKey of 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The InChIKey is LFXGDTSSUVDWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-15-6-8-16(9-7-15)31(29,30)24-12-10-23(11-13-24)19(26)14-25-21(28)18-5-3-2-4-17(18)20(27)22-25/h2-9H,10-14H2,1H3,(H,22,27).
What are the key properties of 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione has a molecular weight of 442.50 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 2108382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).