3-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-5-methylpyridazine

C21H21FN4O2S — CID 175100358

IUPAC3-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-5-methylpyridazine
SMILESCc1cnnc(-c2ccccc2S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H21FN4O2S/c1-16-14-20(24-23-15-16)19-4-2-3-5-21(19)29(27,28)26-12-10-25(11-13-26)18-8-6-17(22)7-9-18/h2-9,14-15H,10-13H2,1H3
InChIKeyCYSYDKHTZVQHBS-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.10
Rot. Bonds4

About 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-5-methylpyridazine

3-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-5-methylpyridazine (PubChem CID 175100358) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-5-methylpyridazine.

Molecular Properties

Compound Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-5-methylpyridazine
PubChem CID175100358
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name3-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-5-methylpyridazine
SMILESCc1cnnc(-c2ccccc2S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H21FN4O2S/c1-16-14-20(24-23-15-16)19-4-2-3-5-21(19)29(27,28)26-12-10-25(11-13-26)18-8-6-17(22)7-9-18/h2-9,14-15H,10-13H2,1H3
InChIKeyCYSYDKHTZVQHBS-UHFFFAOYSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-5-methylpyridazine?
The IUPAC name of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-5-methylpyridazine (CID 175100358) is 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-5-methylpyridazine.
What is the SMILES notation for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-5-methylpyridazine?
The canonical SMILES for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-5-methylpyridazine is Cc1cnnc(-c2ccccc2S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-5-methylpyridazine?
The InChIKey is CYSYDKHTZVQHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-16-14-20(24-23-15-16)19-4-2-3-5-21(19)29(27,28)26-12-10-25(11-13-26)18-8-6-17(22)7-9-18/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-5-methylpyridazine?
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-5-methylpyridazine has a molecular weight of 412.49 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-5-methylpyridazine is sourced from PubChem (CID 175100358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).