2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C19H20FN5O4S — CID 18228065

IUPAC2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)c(C#N)c1C
InChIInChI=1S/C19H20FN5O4S/c1-13-14(2)22-25(19(27)17(13)11-21)12-18(26)23-7-9-24(10-8-23)30(28,29)16-5-3-15(20)4-6-16/h3-6H,7-10,12H2,1-2H3
InChIKeyFMSRPWZWQLBRMX-UHFFFAOYSA-N
MW433.47 g/mol
LogP0.40
Rot. Bonds4

About 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 18228065) has the molecular formula C19H20FN5O4S and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID18228065
Molecular FormulaC19H20FN5O4S
Molecular Weight433.47 g/mol
Exact Mass433.12
IUPAC Name2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)c(C#N)c1C
InChIInChI=1S/C19H20FN5O4S/c1-13-14(2)22-25(19(27)17(13)11-21)12-18(26)23-7-9-24(10-8-23)30(28,29)16-5-3-15(20)4-6-16/h3-6H,7-10,12H2,1-2H3
InChIKeyFMSRPWZWQLBRMX-UHFFFAOYSA-N
XLogP0.40
TPSA116.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-5,6-diethyl-3-oxopyridazine-4-carbonitrile
CID 56560616
5,6-dimethyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-3-oxopyridazine-4-carbonitrile
CID 9235291
2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 24668590
4,5-dichloro-2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 46605780
4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27329928
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 110368132
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
4-methyl-2-[2-oxo-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]ethyl]phthalazin-1-one
CID 29416493
1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione
CID 55909367
2-[(2S)-2-ethylpiperidin-1-yl]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25490815
3-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678794
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
CID 112826190

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 18228065) is 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)c(C#N)c1C.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is FMSRPWZWQLBRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O4S/c1-13-14(2)22-25(19(27)17(13)11-21)12-18(26)23-7-9-24(10-8-23)30(28,29)16-5-3-15(20)4-6-16/h3-6H,7-10,12H2,1-2H3.
What are the key properties of 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 433.47 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 18228065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).