3-methyl-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyridazin-6-one

C17H21N3O3S — CID 46270732

IUPAC3-methyl-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyridazin-6-one
SMILESCc1cc(Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)[nH]n1
InChIInChI=1S/C17H21N3O3S/c1-13-11-15(17(21)19-18-13)12-14-5-7-16(8-6-14)24(22,23)20-9-3-2-4-10-20/h5-8,11H,2-4,9-10,12H2,1H3,(H,19,21)
InChIKeyHGFARBQLNABCHX-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.84
Rot. Bonds4

About 3-methyl-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyridazin-6-one

3-methyl-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyridazin-6-one (PubChem CID 46270732) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-methyl-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-methyl-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyridazin-6-one
PubChem CID46270732
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name3-methyl-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyridazin-6-one
SMILESCc1cc(Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)[nH]n1
InChIInChI=1S/C17H21N3O3S/c1-13-11-15(17(21)19-18-13)12-14-5-7-16(8-6-14)24(22,23)20-9-3-2-4-10-20/h5-8,11H,2-4,9-10,12H2,1H3,(H,19,21)
InChIKeyHGFARBQLNABCHX-UHFFFAOYSA-N
XLogP1.84
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one
CID 46270699
ethyl (3S)-1-[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]phenyl]sulfonylpiperidine-3-carboxylate
CID 92902481
5-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]methyl]-3-methyl-1H-pyridazin-6-one
CID 46270700
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-[4-[3-(4-piperidin-1-ylsulfonylphenyl)propyl]phenyl]sulfonylpiperidine
CID 124779418
1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 55972850
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylaniline
CID 110826196
3-methyl-6-piperidin-1-ylsulfonyl-2H-indazole
CID 177233056
5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075221
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidine
CID 778269
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyridazin-6-one?
The IUPAC name of 3-methyl-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyridazin-6-one (CID 46270732) is 3-methyl-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-methyl-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-methyl-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyridazin-6-one is Cc1cc(Cc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)[nH]n1.
What is the InChIKey of 3-methyl-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyridazin-6-one?
The InChIKey is HGFARBQLNABCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-13-11-15(17(21)19-18-13)12-14-5-7-16(8-6-14)24(22,23)20-9-3-2-4-10-20/h5-8,11H,2-4,9-10,12H2,1H3,(H,19,21).
What are the key properties of 3-methyl-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyridazin-6-one?
3-methyl-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyridazin-6-one has a molecular weight of 347.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 46270732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).