6-(4-benzylsulfonylpiperidine-1-carbonyl)-2-methylpyridazin-3-one

C18H21N3O4S — CID 121022762

IUPAC6-(4-benzylsulfonylpiperidine-1-carbonyl)-2-methylpyridazin-3-one
SMILESCn1nc(C(=O)N2CCC(S(=O)(=O)Cc3ccccc3)CC2)ccc1=O
InChIInChI=1S/C18H21N3O4S/c1-20-17(22)8-7-16(19-20)18(23)21-11-9-15(10-12-21)26(24,25)13-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3
InChIKeyJENJPJREGKZMHS-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.00
Rot. Bonds4

About 6-(4-benzylsulfonylpiperidine-1-carbonyl)-2-methylpyridazin-3-one

6-(4-benzylsulfonylpiperidine-1-carbonyl)-2-methylpyridazin-3-one (PubChem CID 121022762) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 6-(4-benzylsulfonylpiperidine-1-carbonyl)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-(4-benzylsulfonylpiperidine-1-carbonyl)-2-methylpyridazin-3-one
PubChem CID121022762
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name6-(4-benzylsulfonylpiperidine-1-carbonyl)-2-methylpyridazin-3-one
SMILESCn1nc(C(=O)N2CCC(S(=O)(=O)Cc3ccccc3)CC2)ccc1=O
InChIInChI=1S/C18H21N3O4S/c1-20-17(22)8-7-16(19-20)18(23)21-11-9-15(10-12-21)26(24,25)13-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3
InChIKeyJENJPJREGKZMHS-UHFFFAOYSA-N
XLogP1.00
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzylsulfonylpiperidin-1-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 119105558
6-(4-hydroxypiperidine-1-carbonyl)-2-methylpyridazin-3-one
CID 43391811
(4-benzylsulfonylpiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 121022772
6-(3-ethylsulfonylazetidine-1-carbonyl)-2-methylpyridazin-3-one
CID 121164410
(4-benzylsulfonylpiperidin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 119105556
6-(3-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl)-2-methylpyridazin-3-one
CID 77094516
2-methyl-6-[3-[methyl(2-phenylethyl)amino]piperidine-1-carbonyl]pyridazin-3-one
CID 56705502
6-[4-(4-hydroxyphenyl)piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 51327441
(4-benzylsulfonylpiperidin-1-yl)-(5-fluoro-3-pyridinyl)methanone
CID 119105563
2-methyl-6-[4-[(2-phenylimidazol-1-yl)methyl]piperidine-1-carbonyl]pyridazin-3-one
CID 71781081
4-(1-methyl-6-oxopyridazine-3-carbonyl)-1-(2-phenylethyl)piperazine-2-carboxamide
CID 175658274
6-[3-(cyclopropylmethoxy)pyrrolidine-1-carbonyl]-2-methylpyridazin-3-one
CID 121197470

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylsulfonylpiperidine-1-carbonyl)-2-methylpyridazin-3-one?
The IUPAC name of 6-(4-benzylsulfonylpiperidine-1-carbonyl)-2-methylpyridazin-3-one (CID 121022762) is 6-(4-benzylsulfonylpiperidine-1-carbonyl)-2-methylpyridazin-3-one.
What is the SMILES notation for 6-(4-benzylsulfonylpiperidine-1-carbonyl)-2-methylpyridazin-3-one?
The canonical SMILES for 6-(4-benzylsulfonylpiperidine-1-carbonyl)-2-methylpyridazin-3-one is Cn1nc(C(=O)N2CCC(S(=O)(=O)Cc3ccccc3)CC2)ccc1=O.
What is the InChIKey of 6-(4-benzylsulfonylpiperidine-1-carbonyl)-2-methylpyridazin-3-one?
The InChIKey is JENJPJREGKZMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-20-17(22)8-7-16(19-20)18(23)21-11-9-15(10-12-21)26(24,25)13-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3.
What are the key properties of 6-(4-benzylsulfonylpiperidine-1-carbonyl)-2-methylpyridazin-3-one?
6-(4-benzylsulfonylpiperidine-1-carbonyl)-2-methylpyridazin-3-one has a molecular weight of 375.45 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylsulfonylpiperidine-1-carbonyl)-2-methylpyridazin-3-one is sourced from PubChem (CID 121022762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).