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

C22H29N5O5S — CID 146251928

IUPACethyl (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C)CC2)n1
InChIInChI=1S/C22H29N5O5S/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/h6-11,16H,5,12-15H2,1-4H3/b11-6+
InChIKeyKBNJMTUZUINEHP-IZZDOVSWSA-N
MW475.57 g/mol
LogP0.81
Rot. Bonds7

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

ethyl (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate (PubChem CID 146251928) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is ethyl (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate
PubChem CID146251928
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Nameethyl (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C)CC2)n1
InChIInChI=1S/C22H29N5O5S/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/h6-11,16H,5,12-15H2,1-4H3/b11-6+
InChIKeyKBNJMTUZUINEHP-IZZDOVSWSA-N
XLogP0.81
TPSA105.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate (CID 146251928) is ethyl (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C)CC2)n1.
What is the InChIKey of ethyl (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate?
The InChIKey is KBNJMTUZUINEHP-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H29N5O5S/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/h6-11,16H,5,12-15H2,1-4H3/b11-6+.
What are the key properties of ethyl (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate?
ethyl (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate has a molecular weight of 475.57 g/mol, XLogP of 0.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 146251928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).