4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one

C17H22N4O4S — CID 131950335

IUPAC4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one
SMILESCCS(=O)(=O)N1CCN(C(=O)C(C)c2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C17H22N4O4S/c1-3-26(24,25)21-10-8-20(9-11-21)17(23)12(2)15-13-6-4-5-7-14(13)16(22)19-18-15/h4-7,12H,3,8-11H2,1-2H3,(H,19,22)
InChIKeyOGODXBGFCACFRP-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.52
Rot. Bonds4

About 4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one

4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one (PubChem CID 131950335) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one
PubChem CID131950335
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one
SMILESCCS(=O)(=O)N1CCN(C(=O)C(C)c2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C17H22N4O4S/c1-3-26(24,25)21-10-8-20(9-11-21)17(23)12(2)15-13-6-4-5-7-14(13)16(22)19-18-15/h4-7,12H,3,8-11H2,1-2H3,(H,19,22)
InChIKeyOGODXBGFCACFRP-UHFFFAOYSA-N
XLogP0.52
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one
CID 131907658
4-(1-oxo-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropan-2-yl)-2H-phthalazin-1-one
CID 131895804
4-[1-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one
CID 118778097
4-[(2R)-1-oxo-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-2-yl]-2H-phthalazin-1-one
CID 97208178
4-[1-oxo-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]propan-2-yl]-2H-phthalazin-1-one
CID 118758902
1-benzyl-N,N-dimethyl-5-[2-(4-oxo-3H-phthalazin-1-yl)propanoyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 45161297
4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
ethyl 4-(4-oxo-3H-phthalazin-1-yl)pentanoate
CID 168994585
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
CID 131907820
N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-2-(4-oxo-3H-phthalazin-1-yl)propanamide
CID 56702460
(2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
CID 99955784
4-[(2R)-1-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one
CID 95849261

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one?
The IUPAC name of 4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one (CID 131950335) is 4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one is CCS(=O)(=O)N1CCN(C(=O)C(C)c2n[nH]c(=O)c3ccccc23)CC1.
What is the InChIKey of 4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one?
The InChIKey is OGODXBGFCACFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-3-26(24,25)21-10-8-20(9-11-21)17(23)12(2)15-13-6-4-5-7-14(13)16(22)19-18-15/h4-7,12H,3,8-11H2,1-2H3,(H,19,22).
What are the key properties of 4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one?
4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one has a molecular weight of 378.45 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 131950335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).