5-(4-benzylsulfonylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyridazin-3-one

C27H25FN4O3S — CID 54583767

IUPAC5-(4-benzylsulfonylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyridazin-3-one
SMILESO=c1c(-c2ccc(F)cc2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C27H25FN4O3S/c28-23-13-11-22(12-14-23)26-25(19-29-32(27(26)33)24-9-5-2-6-10-24)30-15-17-31(18-16-30)36(34,35)20-21-7-3-1-4-8-21/h1-14,19H,15-18,20H2
InChIKeyYKTKWCRGVSBVGY-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.69
Rot. Bonds6

About 5-(4-benzylsulfonylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyridazin-3-one

5-(4-benzylsulfonylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyridazin-3-one (PubChem CID 54583767) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is 5-(4-benzylsulfonylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-(4-benzylsulfonylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyridazin-3-one
PubChem CID54583767
Molecular FormulaC27H25FN4O3S
Molecular Weight504.59 g/mol
Exact Mass504.16
IUPAC Name5-(4-benzylsulfonylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyridazin-3-one
SMILESO=c1c(-c2ccc(F)cc2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C27H25FN4O3S/c28-23-13-11-22(12-14-23)26-25(19-29-32(27(26)33)24-9-5-2-6-10-24)30-15-17-31(18-16-30)36(34,35)20-21-7-3-1-4-8-21/h1-14,19H,15-18,20H2
InChIKeyYKTKWCRGVSBVGY-UHFFFAOYSA-N
XLogP3.69
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyridazin-3-one?
The IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyridazin-3-one (CID 54583767) is 5-(4-benzylsulfonylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-(4-benzylsulfonylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyridazin-3-one?
The canonical SMILES for 5-(4-benzylsulfonylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyridazin-3-one is O=c1c(-c2ccc(F)cc2)c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn1-c1ccccc1.
What is the InChIKey of 5-(4-benzylsulfonylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyridazin-3-one?
The InChIKey is YKTKWCRGVSBVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c28-23-13-11-22(12-14-23)26-25(19-29-32(27(26)33)24-9-5-2-6-10-24)30-15-17-31(18-16-30)36(34,35)20-21-7-3-1-4-8-21/h1-14,19H,15-18,20H2.
What are the key properties of 5-(4-benzylsulfonylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyridazin-3-one?
5-(4-benzylsulfonylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyridazin-3-one has a molecular weight of 504.59 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylsulfonylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenylpyridazin-3-one is sourced from PubChem (CID 54583767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).