3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione

C18H24N4O5S — CID 56533995

IUPAC3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
SMILESCS(=O)(=O)CCN1CCN(C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)CC1
InChIInChI=1S/C18H24N4O5S/c1-28(26,27)13-12-20-8-10-21(11-9-20)16(23)6-7-22-18(25)15-5-3-2-4-14(15)17(24)19-22/h2-5H,6-13H2,1H3,(H,19,24)
InChIKeyGLVWHGWICNUWAZ-UHFFFAOYSA-N
MW408.48 g/mol
LogP-0.73
Rot. Bonds6

About 3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione

3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione (PubChem CID 56533995) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
PubChem CID56533995
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Name3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
SMILESCS(=O)(=O)CCN1CCN(C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)CC1
InChIInChI=1S/C18H24N4O5S/c1-28(26,27)13-12-20-8-10-21(11-9-20)16(23)6-7-22-18(25)15-5-3-2-4-14(15)17(24)19-22/h2-5H,6-13H2,1H3,(H,19,24)
InChIKeyGLVWHGWICNUWAZ-UHFFFAOYSA-N
XLogP-0.73
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride
CID 119578366
3-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]-2H-phthalazine-1,4-dione
CID 55500940
1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256349
3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride
CID 119485102
1-ethyl-3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one
CID 56533669
3-(1,4-dioxo-3H-phthalazin-2-yl)propanoic acid
CID 931527
N-[(2S)-butan-2-yl]-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 32684521
3-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 32747148
1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258313
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
(2R,3R)-1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115053

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione (CID 56533995) is 3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione is CS(=O)(=O)CCN1CCN(C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)CC1.
What is the InChIKey of 3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione?
The InChIKey is GLVWHGWICNUWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-28(26,27)13-12-20-8-10-21(11-9-20)16(23)6-7-22-18(25)15-5-3-2-4-14(15)17(24)19-22/h2-5H,6-13H2,1H3,(H,19,24).
What are the key properties of 3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione?
3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione has a molecular weight of 408.48 g/mol, XLogP of -0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-methylsulfonylethyl)piperazin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 56533995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).