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

C20H19ClN4O5S — CID 25102422

IUPAC3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19ClN4O5S/c21-14-5-7-15(8-6-14)31(29,30)24-11-9-23(10-12-24)18(26)13-25-20(28)17-4-2-1-3-16(17)19(27)22-25/h1-8H,9-13H2,(H,22,27)
InChIKeyIFYBZQMSTULNGO-UHFFFAOYSA-N
MW462.92 g/mol
LogP0.88
Rot. Bonds4

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

3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione (PubChem CID 25102422) has the molecular formula C20H19ClN4O5S and a molecular weight of 462.92 g/mol. Its IUPAC name is 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
PubChem CID25102422
Molecular FormulaC20H19ClN4O5S
Molecular Weight462.92 g/mol
Exact Mass462.08
IUPAC Name3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H19ClN4O5S/c21-14-5-7-15(8-6-14)31(29,30)24-11-9-23(10-12-24)18(26)13-25-20(28)17-4-2-1-3-16(17)19(27)22-25/h1-8H,9-13H2,(H,22,27)
InChIKeyIFYBZQMSTULNGO-UHFFFAOYSA-N
XLogP0.88
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 50.88
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-(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
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 7661831
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione
CID 40711327
3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 9338760
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
4,5-dichloro-2-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 2093925
3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 26680979
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112799963
3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2086674
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 3978009

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione (CID 25102422) is 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The InChIKey is IFYBZQMSTULNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O5S/c21-14-5-7-15(8-6-14)31(29,30)24-11-9-23(10-12-24)18(26)13-25-20(28)17-4-2-1-3-16(17)19(27)22-25/h1-8H,9-13H2,(H,22,27).
What are the key properties of 3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
3-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione has a molecular weight of 462.92 g/mol, XLogP of 0.88, 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-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 25102422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).