4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one

C21H22N4O4S — CID 2496789

IUPAC4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3n[nH]c(=O)c4ccccc34)CC2)c(C)c1
InChIInChI=1S/C21H22N4O4S/c1-14-7-8-18(15(2)13-14)30(28,29)25-11-9-24(10-12-25)21(27)19-16-5-3-4-6-17(16)20(26)23-22-19/h3-8,13H,9-12H2,1-2H3,(H,23,26)
InChIKeyNIOMINHWBZFKMT-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.69
Rot. Bonds3

About 4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one

4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one (PubChem CID 2496789) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one
PubChem CID2496789
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3n[nH]c(=O)c4ccccc34)CC2)c(C)c1
InChIInChI=1S/C21H22N4O4S/c1-14-7-8-18(15(2)13-14)30(28,29)25-11-9-24(10-12-25)21(27)19-16-5-3-4-6-17(16)20(26)23-22-19/h3-8,13H,9-12H2,1-2H3,(H,23,26)
InChIKeyNIOMINHWBZFKMT-UHFFFAOYSA-N
XLogP1.69
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-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-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 4807376
4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2482453
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 4807363
4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2118213
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2,5-dimethylthiophen-3-yl)methanone
CID 17470269
4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
CID 71564575
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-[3-(4-methylphenyl)-1,2-oxazol-5-yl]methanone
CID 38408302
(5-chlorothiophen-2-yl)-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4808834
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)methanone
CID 38033394
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 27231569
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one (CID 2496789) is 4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3n[nH]c(=O)c4ccccc34)CC2)c(C)c1.
What is the InChIKey of 4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one?
The InChIKey is NIOMINHWBZFKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-14-7-8-18(15(2)13-14)30(28,29)25-11-9-24(10-12-25)21(27)19-16-5-3-4-6-17(16)20(26)23-22-19/h3-8,13H,9-12H2,1-2H3,(H,23,26).
What are the key properties of 4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one?
4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one has a molecular weight of 426.50 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 2496789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).