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

C20H25N5O5S — CID 146242999

IUPAC(E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
SMILESCN1CCN(c2nc(/C=C/C(=O)O)cn(-c3ccc(S(=O)(=O)N(C)C)cc3)c2=O)CC1
InChIInChI=1S/C20H25N5O5S/c1-22(2)31(29,30)17-7-5-16(6-8-17)25-14-15(4-9-18(26)27)21-19(20(25)28)24-12-10-23(3)11-13-24/h4-9,14H,10-13H2,1-3H3,(H,26,27)/b9-4+
InChIKeyKPOBKJGJIPKOME-RUDMXATFSA-N
MW447.52 g/mol
LogP0.33
Rot. Bonds6

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

(E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid (PubChem CID 146242999) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
PubChem CID146242999
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC Name(E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
SMILESCN1CCN(c2nc(/C=C/C(=O)O)cn(-c3ccc(S(=O)(=O)N(C)C)cc3)c2=O)CC1
InChIInChI=1S/C20H25N5O5S/c1-22(2)31(29,30)17-7-5-16(6-8-17)25-14-15(4-9-18(26)27)21-19(20(25)28)24-12-10-23(3)11-13-24/h4-9,14H,10-13H2,1-3H3,(H,26,27)/b9-4+
InChIKeyKPOBKJGJIPKOME-RUDMXATFSA-N
XLogP0.33
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid (CID 146242999) is (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid is CN1CCN(c2nc(/C=C/C(=O)O)cn(-c3ccc(S(=O)(=O)N(C)C)cc3)c2=O)CC1.
What is the InChIKey of (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid?
The InChIKey is KPOBKJGJIPKOME-RUDMXATFSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-22(2)31(29,30)17-7-5-16(6-8-17)25-14-15(4-9-18(26)27)21-19(20(25)28)24-12-10-23(3)11-13-24/h4-9,14H,10-13H2,1-3H3,(H,26,27)/b9-4+.
What are the key properties of (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid?
(E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid has a molecular weight of 447.52 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(dimethylsulfamoyl)phenyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 146242999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).