3-amino-6-(4-methylphenyl)-N-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-ethylsulfonylaniline

C39H41N9O7S2 — CID 158109775

IUPAC3-amino-6-(4-methylphenyl)-N-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(N)cc1.CNS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
InChIInChI=1S/C19H19N5O3S.C12H11N3O2.C8H11NO2S/c1-12-3-5-13(6-4-12)16-11-22-18(20)17(24-16)19(25)23-14-7-9-15(10-8-14)28(26,27)21-2;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-2-12(10,11)8-5-3-7(9)4-6-8/h3-11,21H,1-2H3,(H2,20,22)(H,23,25);2-6H,1H3,(H2,13,14)(H,16,17);3-6H,2,9H2,1H3
InChIKeyFQHBEMUGRBOOMX-UHFFFAOYSA-N
MW811.95 g/mol
LogP4.99
Rot. Bonds9

About 3-amino-6-(4-methylphenyl)-N-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-ethylsulfonylaniline

3-amino-6-(4-methylphenyl)-N-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-ethylsulfonylaniline (PubChem CID 158109775) has the molecular formula C39H41N9O7S2 and a molecular weight of 811.95 g/mol. Its IUPAC name is 3-amino-6-(4-methylphenyl)-N-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-ethylsulfonylaniline.

Molecular Properties

Compound Name3-amino-6-(4-methylphenyl)-N-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-ethylsulfonylaniline
PubChem CID158109775
Molecular FormulaC39H41N9O7S2
Molecular Weight811.95 g/mol
Exact Mass811.26
IUPAC Name3-amino-6-(4-methylphenyl)-N-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(N)cc1.CNS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1
InChIInChI=1S/C19H19N5O3S.C12H11N3O2.C8H11NO2S/c1-12-3-5-13(6-4-12)16-11-22-18(20)17(24-16)19(25)23-14-7-9-15(10-8-14)28(26,27)21-2;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-2-12(10,11)8-5-3-7(9)4-6-8/h3-11,21H,1-2H3,(H2,20,22)(H,23,25);2-6H,1H3,(H2,13,14)(H,16,17);3-6H,2,9H2,1H3
InChIKeyFQHBEMUGRBOOMX-UHFFFAOYSA-N
XLogP4.99
TPSA276.33 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.95
LogP ≤ 54.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-methylphenyl)-N-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-ethylsulfonylaniline?
The IUPAC name of 3-amino-6-(4-methylphenyl)-N-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-ethylsulfonylaniline (CID 158109775) is 3-amino-6-(4-methylphenyl)-N-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-ethylsulfonylaniline.
What is the SMILES notation for 3-amino-6-(4-methylphenyl)-N-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-ethylsulfonylaniline?
The canonical SMILES for 3-amino-6-(4-methylphenyl)-N-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-ethylsulfonylaniline is CCS(=O)(=O)c1ccc(N)cc1.CNS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.
What is the InChIKey of 3-amino-6-(4-methylphenyl)-N-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-ethylsulfonylaniline?
The InChIKey is FQHBEMUGRBOOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S.C12H11N3O2.C8H11NO2S/c1-12-3-5-13(6-4-12)16-11-22-18(20)17(24-16)19(25)23-14-7-9-15(10-8-14)28(26,27)21-2;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-2-12(10,11)8-5-3-7(9)4-6-8/h3-11,21H,1-2H3,(H2,20,22)(H,23,25);2-6H,1H3,(H2,13,14)(H,16,17);3-6H,2,9H2,1H3.
What are the key properties of 3-amino-6-(4-methylphenyl)-N-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-ethylsulfonylaniline?
3-amino-6-(4-methylphenyl)-N-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-ethylsulfonylaniline has a molecular weight of 811.95 g/mol, XLogP of 4.99, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-methylphenyl)-N-[4-(methylsulfamoyl)phenyl]pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-ethylsulfonylaniline is sourced from PubChem (CID 158109775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).