2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one

C27H28N4O3S — CID 38954975

IUPAC2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(Cn3nc(-c4ccccc4)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C27H28N4O3S/c1-20-12-13-21(2)25(18-20)35(33,34)30-16-14-29(15-17-30)19-31-27(32)24-11-7-6-10-23(24)26(28-31)22-8-4-3-5-9-22/h3-13,18H,14-17,19H2,1-2H3
InChIKeyFWORANQZZPZKLY-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.64
Rot. Bonds5

About 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one

2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one (PubChem CID 38954975) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one
PubChem CID38954975
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(Cn3nc(-c4ccccc4)c4ccccc4c3=O)CC2)c1
InChIInChI=1S/C27H28N4O3S/c1-20-12-13-21(2)25(18-20)35(33,34)30-16-14-29(15-17-30)19-31-27(32)24-11-7-6-10-23(24)26(28-31)22-8-4-3-5-9-22/h3-13,18H,14-17,19H2,1-2H3
InChIKeyFWORANQZZPZKLY-UHFFFAOYSA-N
XLogP3.64
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26941317
2-methyl-4-[4-methyl-3-(4-phenylpiperazin-1-yl)sulfonylphenyl]phthalazin-1-one
CID 1301285
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione
CID 9235540
2-methyl-N-[1-[(1-oxo-4-phenylphthalazin-2-yl)methyl]piperidin-4-yl]benzamide
CID 55861209
(1S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248105
2-methyl-4-(4-methyl-3-morpholin-4-ylsulfonylphenyl)phthalazin-1-one
CID 1080067
2-[[4-(2-cyclopentylacetyl)piperazin-1-yl]methyl]-4-(2,5-dimethylphenyl)phthalazin-1-one
CID 55571370
1-(2-chlorophenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 26945221
1-(2,5-dimethylphenyl)sulfonyl-4-(2-methylsulfonylethyl)piperazine
CID 95753287
1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 52526261
2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one
CID 38955216
4-(4-methylphenyl)-2-[[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]phthalazin-1-one
CID 38955295

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one (CID 38954975) is 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one is Cc1ccc(C)c(S(=O)(=O)N2CCN(Cn3nc(-c4ccccc4)c4ccccc4c3=O)CC2)c1.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one?
The InChIKey is FWORANQZZPZKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-20-12-13-21(2)25(18-20)35(33,34)30-16-14-29(15-17-30)19-31-27(32)24-11-7-6-10-23(24)26(28-31)22-8-4-3-5-9-22/h3-13,18H,14-17,19H2,1-2H3.
What are the key properties of 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one?
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one has a molecular weight of 488.61 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one is sourced from PubChem (CID 38954975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).