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

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

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).