3-[4-methyl-3-(2-methylpiperidin-1-yl)sulfonylphenyl]-1H-pyridazin-6-one

C17H21N3O3S — CID 23611824

IUPAC3-[4-methyl-3-(2-methylpiperidin-1-yl)sulfonylphenyl]-1H-pyridazin-6-one
SMILESCc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C17H21N3O3S/c1-12-6-7-14(15-8-9-17(21)19-18-15)11-16(12)24(22,23)20-10-4-3-5-13(20)2/h6-9,11,13H,3-5,10H2,1-2H3,(H,19,21)
InChIKeyJLOOILUPLRDUCG-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.31
Rot. Bonds3

About 3-[4-methyl-3-(2-methylpiperidin-1-yl)sulfonylphenyl]-1H-pyridazin-6-one

3-[4-methyl-3-(2-methylpiperidin-1-yl)sulfonylphenyl]-1H-pyridazin-6-one (PubChem CID 23611824) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[4-methyl-3-(2-methylpiperidin-1-yl)sulfonylphenyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-methyl-3-(2-methylpiperidin-1-yl)sulfonylphenyl]-1H-pyridazin-6-one
PubChem CID23611824
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name3-[4-methyl-3-(2-methylpiperidin-1-yl)sulfonylphenyl]-1H-pyridazin-6-one
SMILESCc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C17H21N3O3S/c1-12-6-7-14(15-8-9-17(21)19-18-15)11-16(12)24(22,23)20-10-4-3-5-13(20)2/h6-9,11,13H,3-5,10H2,1-2H3,(H,19,21)
InChIKeyJLOOILUPLRDUCG-UHFFFAOYSA-N
XLogP2.31
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-(2-methylpiperidin-1-yl)sulfonylphenyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-methyl-3-(2-methylpiperidin-1-yl)sulfonylphenyl]-1H-pyridazin-6-one (CID 23611824) is 3-[4-methyl-3-(2-methylpiperidin-1-yl)sulfonylphenyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-methyl-3-(2-methylpiperidin-1-yl)sulfonylphenyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-methyl-3-(2-methylpiperidin-1-yl)sulfonylphenyl]-1H-pyridazin-6-one is Cc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)N1CCCCC1C.
What is the InChIKey of 3-[4-methyl-3-(2-methylpiperidin-1-yl)sulfonylphenyl]-1H-pyridazin-6-one?
The InChIKey is JLOOILUPLRDUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-6-7-14(15-8-9-17(21)19-18-15)11-16(12)24(22,23)20-10-4-3-5-13(20)2/h6-9,11,13H,3-5,10H2,1-2H3,(H,19,21).
What are the key properties of 3-[4-methyl-3-(2-methylpiperidin-1-yl)sulfonylphenyl]-1H-pyridazin-6-one?
3-[4-methyl-3-(2-methylpiperidin-1-yl)sulfonylphenyl]-1H-pyridazin-6-one has a molecular weight of 347.44 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-(2-methylpiperidin-1-yl)sulfonylphenyl]-1H-pyridazin-6-one is sourced from PubChem (CID 23611824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).