ethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate

C22H31N5O5S — CID 146242951

IUPACethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
SMILESCCOC(=O)CCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C)CC2)n1
InChIInChI=1S/C22H31N5O5S/c1-5-32-20(28)11-6-17-16-27(18-7-9-19(10-8-18)33(30,31)24(2)3)22(29)21(23-17)26-14-12-25(4)13-15-26/h7-10,16H,5-6,11-15H2,1-4H3
InChIKeyOTUXVMLMGYZOSE-UHFFFAOYSA-N
MW477.59 g/mol
LogP0.73
Rot. Bonds8

About ethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate

ethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate (PubChem CID 146242951) has the molecular formula C22H31N5O5S and a molecular weight of 477.59 g/mol. Its IUPAC name is ethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
PubChem CID146242951
Molecular FormulaC22H31N5O5S
Molecular Weight477.59 g/mol
Exact Mass477.20
IUPAC Nameethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
SMILESCCOC(=O)CCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C)CC2)n1
InChIInChI=1S/C22H31N5O5S/c1-5-32-20(28)11-6-17-16-27(18-7-9-19(10-8-18)33(30,31)24(2)3)22(29)21(23-17)26-14-12-25(4)13-15-26/h7-10,16H,5-6,11-15H2,1-4H3
InChIKeyOTUXVMLMGYZOSE-UHFFFAOYSA-N
XLogP0.73
TPSA105.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate with MolForge

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Related Compounds

Ethyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
CID 57390966
Methyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
CID 57394480
Propyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
CID 57394481
3-Methylbutyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
CID 57396241
Butyl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
CID 57398036
Propan-2-yl 1-[2-[4-(diaminomethylideneamino)sulfonylanilino]-2-oxoethyl]piperidine-4-carboxylate
CID 57401455
4-[6-(3-Ethoxy-3-oxopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242933
3-[4-(4-Fluorophenyl)-6-(4-methylsulfonylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanal
CID 146242973
Ethyl 3-[4-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
CID 146242982
Ethyl 3-[4-(4-fluorophenyl)-5-oxo-6-piperidin-1-ylpyrazin-2-yl]propanoate
CID 146252068
1-(4-Fluorophenyl)-5-(3-methoxypropyl)-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
CID 156284939
ethyl 1-[N-phenyl-N-(phenylsulfonyl)glycyl]piperidine-4-carboxylate
CID 3923929

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate?
The IUPAC name of ethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate (CID 146242951) is ethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate is CCOC(=O)CCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C)CC2)n1.
What is the InChIKey of ethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate?
The InChIKey is OTUXVMLMGYZOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5S/c1-5-32-20(28)11-6-17-16-27(18-7-9-19(10-8-18)33(30,31)24(2)3)22(29)21(23-17)26-14-12-25(4)13-15-26/h7-10,16H,5-6,11-15H2,1-4H3.
What are the key properties of ethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate?
ethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate has a molecular weight of 477.59 g/mol, XLogP of 0.73, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate is sourced from PubChem (CID 146242951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).