2-methyl-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazin-3-one

C17H20N4O3S — CID 30921011

IUPAC2-methyl-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1=O
InChIInChI=1S/C17H20N4O3S/c1-19-17(22)13-16(14-18-19)20-8-10-21(11-9-20)25(23,24)12-7-15-5-3-2-4-6-15/h2-7,12-14H,8-11H2,1H3/b12-7+
InChIKeyAMSVRUFNRSXBMB-KPKJPENVSA-N
MW360.44 g/mol
LogP0.90
Rot. Bonds4

About 2-methyl-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazin-3-one

2-methyl-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazin-3-one (PubChem CID 30921011) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-methyl-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazin-3-one
PubChem CID30921011
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name2-methyl-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1=O
InChIInChI=1S/C17H20N4O3S/c1-19-17(22)13-16(14-18-19)20-8-10-21(11-9-20)25(23,24)12-7-15-5-3-2-4-6-15/h2-7,12-14H,8-11H2,1H3/b12-7+
InChIKeyAMSVRUFNRSXBMB-KPKJPENVSA-N
XLogP0.90
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenyl-4-(2-phenylethenylsulfonyl)piperazine
CID 877215
1-(4-methoxyphenyl)-4-(2-phenylethenylsulfonyl)piperazine
CID 1192953
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
1-(2-chloro-4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 55530053
1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine
CID 2997914
(2,5-dimethylpyrazol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 55884111
(2-methylcyclopropyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 51154227
[4-(4-chlorophenyl)piperazin-1-yl]-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methanone
CID 60557462
3-methyl-8-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]sulfonylquinoline
CID 34157363
1-(2-chloro-4-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 7968443
1-(4-chloro-2-nitrophenyl)-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 26943113
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 36551467

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-methyl-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazin-3-one (CID 30921011) is 2-methyl-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-methyl-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-methyl-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazin-3-one is Cn1ncc(N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1=O.
What is the InChIKey of 2-methyl-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazin-3-one?
The InChIKey is AMSVRUFNRSXBMB-KPKJPENVSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-19-17(22)13-16(14-18-19)20-8-10-21(11-9-20)25(23,24)12-7-15-5-3-2-4-6-15/h2-7,12-14H,8-11H2,1H3/b12-7+.
What are the key properties of 2-methyl-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazin-3-one?
2-methyl-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazin-3-one has a molecular weight of 360.44 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 30921011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).