3-[4-(2-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine

C18H21FN4O3S — CID 122281709

IUPAC3-[4-(2-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cc4c(nn3)CCC4)CC2)c(F)c1
InChIInChI=1S/C18H21FN4O3S/c1-26-14-5-6-17(15(19)12-14)27(24,25)23-9-7-22(8-10-23)18-11-13-3-2-4-16(13)20-21-18/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyCUSRWSISWSMJSI-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.62
Rot. Bonds4

About 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine

3-[4-(2-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine (PubChem CID 122281709) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine.

Molecular Properties

Compound Name3-[4-(2-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
PubChem CID122281709
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Name3-[4-(2-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3cc4c(nn3)CCC4)CC2)c(F)c1
InChIInChI=1S/C18H21FN4O3S/c1-26-14-5-6-17(15(19)12-14)27(24,25)23-9-7-22(8-10-23)18-11-13-3-2-4-16(13)20-21-18/h5-6,11-12H,2-4,7-10H2,1H3
InChIKeyCUSRWSISWSMJSI-UHFFFAOYSA-N
XLogP1.62
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281734
3-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281614
3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281647
3-[4-(3,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281648
5-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 122281731
methyl 3-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]sulfonylbenzoate
CID 122281720
3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine
CID 122281635
3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 121053085
3-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 50947962
1-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]ethanone
CID 122269137
[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-[3-(2,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 121023219
1-(2-fluorophenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3799087

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine?
The IUPAC name of 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine (CID 122281709) is 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine.
What is the SMILES notation for 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine?
The canonical SMILES for 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine is COc1ccc(S(=O)(=O)N2CCN(c3cc4c(nn3)CCC4)CC2)c(F)c1.
What is the InChIKey of 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine?
The InChIKey is CUSRWSISWSMJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c1-26-14-5-6-17(15(19)12-14)27(24,25)23-9-7-22(8-10-23)18-11-13-3-2-4-16(13)20-21-18/h5-6,11-12H,2-4,7-10H2,1H3.
What are the key properties of 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine?
3-[4-(2-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine has a molecular weight of 392.46 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazine is sourced from PubChem (CID 122281709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).