5-bromo-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one

C17H21BrN4O4S — CID 146242984

IUPAC5-bromo-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
SMILESCOc1ccc(Cn2cc(Br)nc(N3CCN(S(C)(=O)=O)CC3)c2=O)cc1
InChIInChI=1S/C17H21BrN4O4S/c1-26-14-5-3-13(4-6-14)11-21-12-15(18)19-16(17(21)23)20-7-9-22(10-8-20)27(2,24)25/h3-6,12H,7-11H2,1-2H3
InChIKeyYAJGWXJFFYMFCV-UHFFFAOYSA-N
MW457.35 g/mol
LogP1.14
Rot. Bonds5

About 5-bromo-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one

5-bromo-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one (PubChem CID 146242984) has the molecular formula C17H21BrN4O4S and a molecular weight of 457.35 g/mol. Its IUPAC name is 5-bromo-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one.

Molecular Properties

Compound Name5-bromo-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
PubChem CID146242984
Molecular FormulaC17H21BrN4O4S
Molecular Weight457.35 g/mol
Exact Mass456.05
IUPAC Name5-bromo-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
SMILESCOc1ccc(Cn2cc(Br)nc(N3CCN(S(C)(=O)=O)CC3)c2=O)cc1
InChIInChI=1S/C17H21BrN4O4S/c1-26-14-5-3-13(4-6-14)11-21-12-15(18)19-16(17(21)23)20-7-9-22(10-8-20)27(2,24)25/h3-6,12H,7-11H2,1-2H3
InChIKeyYAJGWXJFFYMFCV-UHFFFAOYSA-N
XLogP1.14
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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2-(4-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
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1-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 17060302
8-[(4-methoxyphenyl)methyl]-11-[(4-methylsulfonylpiperazin-1-yl)methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 72707060

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
The IUPAC name of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one (CID 146242984) is 5-bromo-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one.
What is the SMILES notation for 5-bromo-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
The canonical SMILES for 5-bromo-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one is COc1ccc(Cn2cc(Br)nc(N3CCN(S(C)(=O)=O)CC3)c2=O)cc1.
What is the InChIKey of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
The InChIKey is YAJGWXJFFYMFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O4S/c1-26-14-5-3-13(4-6-14)11-21-12-15(18)19-16(17(21)23)20-7-9-22(10-8-20)27(2,24)25/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 5-bromo-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one?
5-bromo-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one has a molecular weight of 457.35 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4-methoxyphenyl)methyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one is sourced from PubChem (CID 146242984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).