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

C21H20N4O4S — CID 159494311

IUPAC3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESC=C(O)CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1
InChIInChI=1S/C21H20N4O4S/c1-13-3-5-15(6-4-13)18-11-23-20(22)19(25-18)21(27)24-16-7-9-17(10-8-16)30(28,29)12-14(2)26/h3-11,26H,2,12H2,1H3,(H2,22,23)(H,24,27)
InChIKeyPIBLIFHDJFNWQY-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.13
Rot. Bonds6

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

3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (PubChem CID 159494311) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
PubChem CID159494311
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESC=C(O)CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1
InChIInChI=1S/C21H20N4O4S/c1-13-3-5-15(6-4-13)18-11-23-20(22)19(25-18)21(27)24-16-7-9-17(10-8-16)30(28,29)12-14(2)26/h3-11,26H,2,12H2,1H3,(H2,22,23)(H,24,27)
InChIKeyPIBLIFHDJFNWQY-UHFFFAOYSA-N
XLogP3.13
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
CID 166681364
[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
CID 166681391
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-chlorophenyl)pyrazine-2-carboxamide
CID 156816991
[4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid
CID 175401275
ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate
CID 156817291
3-amino-N-[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;ethane
CID 156817126
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide
CID 156816986
3-amino-6-[4-(hydroxymethyl)phenyl]-N-phenylpyrazine-2-carboxamide
CID 59471893
6-(4-acetylphenyl)-3-amino-N-phenylpyrazine-2-carboxamide
CID 59472127
3-amino-N-[2-[2-[4-[5-amino-6-[(6-sulfamoyl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenyl]ethylsulfonyl]pyrimidin-5-yl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 166696548
3-amino-6-[4-[2-[4-(diethylamino)piperidin-1-yl]ethylsulfonyl]phenyl]-N-phenylpyrazine-2-carboxamide
CID 130228785
3-amino-6-[4-(methylcarbamoyl)phenyl]-N-phenylpyrazine-2-carboxamide
CID 52937456

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (CID 159494311) is 3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is C=C(O)CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.
What is the InChIKey of 3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The InChIKey is PIBLIFHDJFNWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-13-3-5-15(6-4-13)18-11-23-20(22)19(25-18)21(27)24-16-7-9-17(10-8-16)30(28,29)12-14(2)26/h3-11,26H,2,12H2,1H3,(H2,22,23)(H,24,27).
What are the key properties of 3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 159494311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).