2-[2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one

C23H26N4O3S — CID 30864674

IUPAC2-[2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one
SMILESCc1cccc(S(=O)(=O)N2CCN(CCn3nc(-c4ccccc4)ccc3=O)CC2)c1
InChIInChI=1S/C23H26N4O3S/c1-19-6-5-9-21(18-19)31(29,30)26-15-12-25(13-16-26)14-17-27-23(28)11-10-22(24-27)20-7-3-2-4-8-20/h2-11,18H,12-17H2,1H3
InChIKeyWQZQZJCSCPCRBF-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.23
Rot. Bonds6

About 2-[2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one

2-[2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one (PubChem CID 30864674) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one
PubChem CID30864674
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-[2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one
SMILESCc1cccc(S(=O)(=O)N2CCN(CCn3nc(-c4ccccc4)ccc3=O)CC2)c1
InChIInChI=1S/C23H26N4O3S/c1-19-6-5-9-21(18-19)31(29,30)26-15-12-25(13-16-26)14-17-27-23(28)11-10-22(24-27)20-7-3-2-4-8-20/h2-11,18H,12-17H2,1H3
InChIKeyWQZQZJCSCPCRBF-UHFFFAOYSA-N
XLogP2.23
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one?
The IUPAC name of 2-[2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one (CID 30864674) is 2-[2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one?
The canonical SMILES for 2-[2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one is Cc1cccc(S(=O)(=O)N2CCN(CCn3nc(-c4ccccc4)ccc3=O)CC2)c1.
What is the InChIKey of 2-[2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one?
The InChIKey is WQZQZJCSCPCRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-19-6-5-9-21(18-19)31(29,30)26-15-12-25(13-16-26)14-17-27-23(28)11-10-22(24-27)20-7-3-2-4-8-20/h2-11,18H,12-17H2,1H3.
What are the key properties of 2-[2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one?
2-[2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one has a molecular weight of 438.55 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 30864674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).