1-(4-methylphenyl)-4-(4-methylsulfonylpiperazin-1-yl)phthalazine

C20H22N4O2S — CID 2952321

IUPAC1-(4-methylphenyl)-4-(4-methylsulfonylpiperazin-1-yl)phthalazine
SMILESCc1ccc(-c2nnc(N3CCN(S(C)(=O)=O)CC3)c3ccccc23)cc1
InChIInChI=1S/C20H22N4O2S/c1-15-7-9-16(10-8-15)19-17-5-3-4-6-18(17)20(22-21-19)23-11-13-24(14-12-23)27(2,25)26/h3-10H,11-14H2,1-2H3
InChIKeyBZRQHMRJRYXLMX-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.69
Rot. Bonds3

About 1-(4-methylphenyl)-4-(4-methylsulfonylpiperazin-1-yl)phthalazine

1-(4-methylphenyl)-4-(4-methylsulfonylpiperazin-1-yl)phthalazine (PubChem CID 2952321) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-(4-methylsulfonylpiperazin-1-yl)phthalazine.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-(4-methylsulfonylpiperazin-1-yl)phthalazine
PubChem CID2952321
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name1-(4-methylphenyl)-4-(4-methylsulfonylpiperazin-1-yl)phthalazine
SMILESCc1ccc(-c2nnc(N3CCN(S(C)(=O)=O)CC3)c3ccccc23)cc1
InChIInChI=1S/C20H22N4O2S/c1-15-7-9-16(10-8-15)19-17-5-3-4-6-18(17)20(22-21-19)23-11-13-24(14-12-23)27(2,25)26/h3-10H,11-14H2,1-2H3
InChIKeyBZRQHMRJRYXLMX-UHFFFAOYSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-(4-methylsulfonylpiperazin-1-yl)phthalazine?
The IUPAC name of 1-(4-methylphenyl)-4-(4-methylsulfonylpiperazin-1-yl)phthalazine (CID 2952321) is 1-(4-methylphenyl)-4-(4-methylsulfonylpiperazin-1-yl)phthalazine.
What is the SMILES notation for 1-(4-methylphenyl)-4-(4-methylsulfonylpiperazin-1-yl)phthalazine?
The canonical SMILES for 1-(4-methylphenyl)-4-(4-methylsulfonylpiperazin-1-yl)phthalazine is Cc1ccc(-c2nnc(N3CCN(S(C)(=O)=O)CC3)c3ccccc23)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-(4-methylsulfonylpiperazin-1-yl)phthalazine?
The InChIKey is BZRQHMRJRYXLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-15-7-9-16(10-8-15)19-17-5-3-4-6-18(17)20(22-21-19)23-11-13-24(14-12-23)27(2,25)26/h3-10H,11-14H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-4-(4-methylsulfonylpiperazin-1-yl)phthalazine?
1-(4-methylphenyl)-4-(4-methylsulfonylpiperazin-1-yl)phthalazine has a molecular weight of 382.49 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-(4-methylsulfonylpiperazin-1-yl)phthalazine is sourced from PubChem (CID 2952321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).