3-(4-benzylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one

C16H18N4O4S — CID 9070811

IUPAC3-(4-benzylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H18N4O4S/c21-15-7-6-14(17-18-15)16(22)19-8-10-20(11-9-19)25(23,24)12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,18,21)
InChIKeyMQSYEPCIXACNHY-UHFFFAOYSA-N
MW362.41 g/mol
LogP0.06
Rot. Bonds4

About 3-(4-benzylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one

3-(4-benzylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one (PubChem CID 9070811) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-(4-benzylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4-benzylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one
PubChem CID9070811
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name3-(4-benzylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C16H18N4O4S/c21-15-7-6-14(17-18-15)16(22)19-8-10-20(11-9-19)25(23,24)12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,18,21)
InChIKeyMQSYEPCIXACNHY-UHFFFAOYSA-N
XLogP0.06
TPSA103.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-propylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one
CID 110804798
5-(4-benzylsulfonylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684796
3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110808340
3-[4-(2-phenylethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 35951602
(4-benzylsulfonylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 51151956
3-(4-benzylsulfonylpiperazine-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
CID 9299103
3-(4-benzhydrylpiperazine-1-carbonyl)-1H-pyridazin-6-one
CID 2022751
(2-aminophenyl)-(4-benzylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 119943877
3-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110803019
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9226953
3-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1H-pyridazin-6-one
CID 2031185
(4-benzylsulfonylpiperazin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
CID 112844842

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one?
The IUPAC name of 3-(4-benzylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one (CID 9070811) is 3-(4-benzylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-(4-benzylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-(4-benzylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one is O=C(c1ccc(=O)[nH]n1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 3-(4-benzylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one?
The InChIKey is MQSYEPCIXACNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c21-15-7-6-14(17-18-15)16(22)19-8-10-20(11-9-19)25(23,24)12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,18,21).
What are the key properties of 3-(4-benzylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one?
3-(4-benzylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one has a molecular weight of 362.41 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylsulfonylpiperazine-1-carbonyl)-1H-pyridazin-6-one is sourced from PubChem (CID 9070811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).