1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phthalazine

C19H20N4O2S — CID 23818643

IUPAC1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phthalazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nncc4ccccc34)CC2)cc1
InChIInChI=1S/C19H20N4O2S/c1-15-6-8-17(9-7-15)26(24,25)23-12-10-22(11-13-23)19-18-5-3-2-4-16(18)14-20-21-19/h2-9,14H,10-13H2,1H3
InChIKeyPAKBXPLLEMHXTJ-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.45
Rot. Bonds3

About 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phthalazine

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phthalazine (PubChem CID 23818643) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phthalazine.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phthalazine
PubChem CID23818643
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phthalazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3nncc4ccccc34)CC2)cc1
InChIInChI=1S/C19H20N4O2S/c1-15-6-8-17(9-7-15)26(24,25)23-12-10-22(11-13-23)19-18-5-3-2-4-16(18)14-20-21-19/h2-9,14H,10-13H2,1H3
InChIKeyPAKBXPLLEMHXTJ-UHFFFAOYSA-N
XLogP2.45
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phthalazine?
The IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phthalazine (CID 23818643) is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phthalazine.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phthalazine?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phthalazine is Cc1ccc(S(=O)(=O)N2CCN(c3nncc4ccccc34)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phthalazine?
The InChIKey is PAKBXPLLEMHXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-15-6-8-17(9-7-15)26(24,25)23-12-10-22(11-13-23)19-18-5-3-2-4-16(18)14-20-21-19/h2-9,14H,10-13H2,1H3.
What are the key properties of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phthalazine?
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phthalazine has a molecular weight of 368.46 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phthalazine is sourced from PubChem (CID 23818643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).