3-amino-6-(4-methylphenyl)-N-[4-(3-phenylpropanoylsulfamoyl)phenyl]pyrazine-2-carboxamide

C27H25N5O4S — CID 156816777

IUPAC3-amino-6-(4-methylphenyl)-N-[4-(3-phenylpropanoylsulfamoyl)phenyl]pyrazine-2-carboxamide
SMILESCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)NC(=O)CCc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C27H25N5O4S/c1-18-7-10-20(11-8-18)23-17-29-26(28)25(31-23)27(34)30-21-12-14-22(15-13-21)37(35,36)32-24(33)16-9-19-5-3-2-4-6-19/h2-8,10-15,17H,9,16H2,1H3,(H2,28,29)(H,30,34)(H,32,33)
InChIKeyTUMBAEYZHORRPB-UHFFFAOYSA-N
MW515.60 g/mol
LogP3.72
Rot. Bonds8

About 3-amino-6-(4-methylphenyl)-N-[4-(3-phenylpropanoylsulfamoyl)phenyl]pyrazine-2-carboxamide

3-amino-6-(4-methylphenyl)-N-[4-(3-phenylpropanoylsulfamoyl)phenyl]pyrazine-2-carboxamide (PubChem CID 156816777) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is 3-amino-6-(4-methylphenyl)-N-[4-(3-phenylpropanoylsulfamoyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(4-methylphenyl)-N-[4-(3-phenylpropanoylsulfamoyl)phenyl]pyrazine-2-carboxamide
PubChem CID156816777
Molecular FormulaC27H25N5O4S
Molecular Weight515.60 g/mol
Exact Mass515.16
IUPAC Name3-amino-6-(4-methylphenyl)-N-[4-(3-phenylpropanoylsulfamoyl)phenyl]pyrazine-2-carboxamide
SMILESCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)NC(=O)CCc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C27H25N5O4S/c1-18-7-10-20(11-8-18)23-17-29-26(28)25(31-23)27(34)30-21-12-14-22(15-13-21)37(35,36)32-24(33)16-9-19-5-3-2-4-6-19/h2-8,10-15,17H,9,16H2,1H3,(H2,28,29)(H,30,34)(H,32,33)
InChIKeyTUMBAEYZHORRPB-UHFFFAOYSA-N
XLogP3.72
TPSA144.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-methylphenyl)-N-[4-(3-phenylpropanoylsulfamoyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(4-methylphenyl)-N-[4-(3-phenylpropanoylsulfamoyl)phenyl]pyrazine-2-carboxamide (CID 156816777) is 3-amino-6-(4-methylphenyl)-N-[4-(3-phenylpropanoylsulfamoyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(4-methylphenyl)-N-[4-(3-phenylpropanoylsulfamoyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(4-methylphenyl)-N-[4-(3-phenylpropanoylsulfamoyl)phenyl]pyrazine-2-carboxamide is Cc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)NC(=O)CCc4ccccc4)cc3)n2)cc1.
What is the InChIKey of 3-amino-6-(4-methylphenyl)-N-[4-(3-phenylpropanoylsulfamoyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is TUMBAEYZHORRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4S/c1-18-7-10-20(11-8-18)23-17-29-26(28)25(31-23)27(34)30-21-12-14-22(15-13-21)37(35,36)32-24(33)16-9-19-5-3-2-4-6-19/h2-8,10-15,17H,9,16H2,1H3,(H2,28,29)(H,30,34)(H,32,33).
What are the key properties of 3-amino-6-(4-methylphenyl)-N-[4-(3-phenylpropanoylsulfamoyl)phenyl]pyrazine-2-carboxamide?
3-amino-6-(4-methylphenyl)-N-[4-(3-phenylpropanoylsulfamoyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 515.60 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-methylphenyl)-N-[4-(3-phenylpropanoylsulfamoyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 156816777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).