1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane

C21H28FN5O2S — CID 122335071

IUPAC1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIInChI=1S/C21H28FN5O2S/c22-19-7-5-18(6-8-19)17-30(28,29)27-15-13-26(14-16-27)21-10-9-20(23-24-21)25-11-3-1-2-4-12-25/h5-10H,1-4,11-17H2
InChIKeyNJRFEEXJQLUJLD-UHFFFAOYSA-N
MW433.55 g/mol
LogP2.65
Rot. Bonds5

About 1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane

1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane (PubChem CID 122335071) has the molecular formula C21H28FN5O2S and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane.

Molecular Properties

Compound Name1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
PubChem CID122335071
Molecular FormulaC21H28FN5O2S
Molecular Weight433.55 g/mol
Exact Mass433.19
IUPAC Name1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIInChI=1S/C21H28FN5O2S/c22-19-7-5-18(6-8-19)17-30(28,29)27-15-13-26(14-16-27)21-10-9-20(23-24-21)25-11-3-1-2-4-12-25/h5-10H,1-4,11-17H2
InChIKeyNJRFEEXJQLUJLD-UHFFFAOYSA-N
XLogP2.65
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 122334779
1-[6-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335077
3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine
CID 122334794
3-pyrrolidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine
CID 122334505
6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N,N-dimethylpyridazin-3-amine
CID 122334199
4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339872
2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333164
1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335072
6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(5-methyl-2-pyridinyl)pyridazin-3-amine
CID 122351519
4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342117
1-[(4-fluorophenyl)methylsulfonyl]-4-piperidin-1-ylpiperidine
CID 110868518
1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane
CID 121053116

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane?
The IUPAC name of 1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane (CID 122335071) is 1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane.
What is the SMILES notation for 1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane?
The canonical SMILES for 1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane is O=S(=O)(Cc1ccc(F)cc1)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1.
What is the InChIKey of 1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane?
The InChIKey is NJRFEEXJQLUJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2S/c22-19-7-5-18(6-8-19)17-30(28,29)27-15-13-26(14-16-27)21-10-9-20(23-24-21)25-11-3-1-2-4-12-25/h5-10H,1-4,11-17H2.
What are the key properties of 1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane?
1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane has a molecular weight of 433.55 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane is sourced from PubChem (CID 122335071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).