3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;tert-butyl 2-(4-methylsulfanylphenyl)acetate;tert-butyl 2-[4-(methylsulfonimidoyl)phenyl]acetate;4-methylsulfanylaniline;4-(methylsulfonimidoyl)aniline

C72H87N11O10S5 — CID 158315690

IUPAC3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;tert-butyl 2-(4-methylsulfanylphenyl)acetate;tert-butyl 2-[4-(methylsulfonimidoyl)phenyl]acetate;4-methylsulfanylaniline;4-(methylsulfonimidoyl)aniline
SMILESCSc1ccc(CC(=O)OC(C)(C)C)cc1.CSc1ccc(N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.[H]N=S(C)(=O)c1ccc(CC(=O)OC(C)(C)C)cc1.[H]N=S(C)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.[H]N=S(C)(=O)c1ccc(N)cc1
InChIInChI=1S/C20H20N4O2S.C13H19NO3S.C13H18O2S.C12H11N3O2.C7H10N2OS.C7H9NS/c1-13-3-7-15(8-4-13)17-12-23-20(21)19(24-17)18(25)11-14-5-9-16(10-6-14)27(2,22)26;1-13(2,3)17-12(15)9-10-5-7-11(8-6-10)18(4,14)16;1-13(2,3)15-12(14)9-10-5-7-11(16-4)8-6-10;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-11(9,10)7-4-2-6(8)3-5-7;1-9-7-4-2-6(8)3-5-7/h3-10,12,22H,11H2,1-2H3,(H2,21,23);5-8,14H,9H2,1-4H3;5-8H,9H2,1-4H3;2-6H,1H3,(H2,13,14)(H,16,17);2-5,9H,8H2,1H3;2-5H,8H2,1H3
InChIKeyGOFQMTKVHJFQRF-UHFFFAOYSA-N
MW1426.89 g/mol
LogP14.42
Rot. Bonds15

About 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;tert-butyl 2-(4-methylsulfanylphenyl)acetate;tert-butyl 2-[4-(methylsulfonimidoyl)phenyl]acetate;4-methylsulfanylaniline;4-(methylsulfonimidoyl)aniline

3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;tert-butyl 2-(4-methylsulfanylphenyl)acetate;tert-butyl 2-[4-(methylsulfonimidoyl)phenyl]acetate;4-methylsulfanylaniline;4-(methylsulfonimidoyl)aniline (PubChem CID 158315690) has the molecular formula C72H87N11O10S5 and a molecular weight of 1426.89 g/mol. Its IUPAC name is 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;tert-butyl 2-(4-methylsulfanylphenyl)acetate;tert-butyl 2-[4-(methylsulfonimidoyl)phenyl]acetate;4-methylsulfanylaniline;4-(methylsulfonimidoyl)aniline.

Molecular Properties

Compound Name3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;tert-butyl 2-(4-methylsulfanylphenyl)acetate;tert-butyl 2-[4-(methylsulfonimidoyl)phenyl]acetate;4-methylsulfanylaniline;4-(methylsulfonimidoyl)aniline
PubChem CID158315690
Molecular FormulaC72H87N11O10S5
Molecular Weight1426.89 g/mol
Exact Mass1425.52
IUPAC Name3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;tert-butyl 2-(4-methylsulfanylphenyl)acetate;tert-butyl 2-[4-(methylsulfonimidoyl)phenyl]acetate;4-methylsulfanylaniline;4-(methylsulfonimidoyl)aniline
SMILESCSc1ccc(CC(=O)OC(C)(C)C)cc1.CSc1ccc(N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.[H]N=S(C)(=O)c1ccc(CC(=O)OC(C)(C)C)cc1.[H]N=S(C)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.[H]N=S(C)(=O)c1ccc(N)cc1
InChIInChI=1S/C20H20N4O2S.C13H19NO3S.C13H18O2S.C12H11N3O2.C7H10N2OS.C7H9NS/c1-13-3-7-15(8-4-13)17-12-23-20(21)19(24-17)18(25)11-14-5-9-16(10-6-14)27(2,22)26;1-13(2,3)17-12(15)9-10-5-7-11(8-6-10)18(4,14)16;1-13(2,3)15-12(14)9-10-5-7-11(16-4)8-6-10;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-11(9,10)7-4-2-6(8)3-5-7;1-9-7-4-2-6(8)3-5-7/h3-10,12,22H,11H2,1-2H3,(H2,21,23);5-8,14H,9H2,1-4H3;5-8H,9H2,1-4H3;2-6H,1H3,(H2,13,14)(H,16,17);2-5,9H,8H2,1H3;2-5H,8H2,1H3
InChIKeyGOFQMTKVHJFQRF-UHFFFAOYSA-N
XLogP14.42
TPSA385.37 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001426.89
LogP ≤ 514.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;tert-butyl 2-(4-methylsulfanylphenyl)acetate;tert-butyl 2-[4-(methylsulfonimidoyl)phenyl]acetate;4-methylsulfanylaniline;4-(methylsulfonimidoyl)aniline with MolForge

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Related Compounds

3-Amino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid;1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(diethoxyphosphorylmethylsulfonyl)aniline
CID 160262717
4-amino-N-(3-methyloxetan-3-yl)benzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-(3-methyloxetan-3-yl)benzenesulfonamide;3-methyloxetan-3-amine;N-(3-methyloxetan-3-yl)-4-nitrobenzenesulfonamide;4-nitrobenzenesulfonyl chloride
CID 157274554
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-methylsulfonylbenzenesulfonamide;4-amino-N-methylsulfonylbenzenesulfonamide
CID 157289385
4-Amino-2-fluorobenzenesulfonamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-2-fluorobenzenesulfonamide
CID 157328397
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-2-methylpropanamide;N-(4-aminophenyl)sulfonyl-2-methylpropanamide;2-methyl-N-(4-nitrophenyl)sulfonylpropanamide;2-methylpropanoyl chloride;4-nitrobenzenesulfonamide
CID 157401959
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonyl-3-phenylmethoxypropanamide;N-(4-aminophenyl)sulfonyl-3-phenylmethoxypropanamide;4-nitrobenzenesulfonamide;N-(4-nitrophenyl)sulfonyl-3-phenylmethoxypropanamide;3-phenylmethoxypropanoic acid
CID 157504935
3-Amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]methanesulfonamide;(4-aminophenyl)methanesulfonamide
CID 157594177
N-(4-amino-2-fluorophenyl)sulfonylacetamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-2-fluorophenyl]sulfonylacetamide
CID 157647099
3-Amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylacetate;ethyl 2-(4-aminophenyl)sulfonylacetate
CID 157732269
3-Amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[di(propan-2-yloxy)phosphorylmethylsulfonyl]phenyl]ethanone;4-[di(propan-2-yloxy)phosphorylmethylsulfonyl]aniline
CID 157927572
3-Amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(2-methylsulfonylacetyl)phenyl]ethanone;1-(4-aminophenyl)-2-methylsulfonylethanone
CID 157932652
3-Amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(oxetan-2-ylmethylsulfonyl)phenyl]ethanone;4-(oxetan-2-ylmethylsulfonyl)aniline
CID 157971146

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;tert-butyl 2-(4-methylsulfanylphenyl)acetate;tert-butyl 2-[4-(methylsulfonimidoyl)phenyl]acetate;4-methylsulfanylaniline;4-(methylsulfonimidoyl)aniline?
The IUPAC name of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;tert-butyl 2-(4-methylsulfanylphenyl)acetate;tert-butyl 2-[4-(methylsulfonimidoyl)phenyl]acetate;4-methylsulfanylaniline;4-(methylsulfonimidoyl)aniline (CID 158315690) is 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;tert-butyl 2-(4-methylsulfanylphenyl)acetate;tert-butyl 2-[4-(methylsulfonimidoyl)phenyl]acetate;4-methylsulfanylaniline;4-(methylsulfonimidoyl)aniline.
What is the SMILES notation for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;tert-butyl 2-(4-methylsulfanylphenyl)acetate;tert-butyl 2-[4-(methylsulfonimidoyl)phenyl]acetate;4-methylsulfanylaniline;4-(methylsulfonimidoyl)aniline?
The canonical SMILES for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;tert-butyl 2-(4-methylsulfanylphenyl)acetate;tert-butyl 2-[4-(methylsulfonimidoyl)phenyl]acetate;4-methylsulfanylaniline;4-(methylsulfonimidoyl)aniline is CSc1ccc(CC(=O)OC(C)(C)C)cc1.CSc1ccc(N)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.[H]N=S(C)(=O)c1ccc(CC(=O)OC(C)(C)C)cc1.[H]N=S(C)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.[H]N=S(C)(=O)c1ccc(N)cc1.
What is the InChIKey of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;tert-butyl 2-(4-methylsulfanylphenyl)acetate;tert-butyl 2-[4-(methylsulfonimidoyl)phenyl]acetate;4-methylsulfanylaniline;4-(methylsulfonimidoyl)aniline?
The InChIKey is GOFQMTKVHJFQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S.C13H19NO3S.C13H18O2S.C12H11N3O2.C7H10N2OS.C7H9NS/c1-13-3-7-15(8-4-13)17-12-23-20(21)19(24-17)18(25)11-14-5-9-16(10-6-14)27(2,22)26;1-13(2,3)17-12(15)9-10-5-7-11(8-6-10)18(4,14)16;1-13(2,3)15-12(14)9-10-5-7-11(16-4)8-6-10;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-11(9,10)7-4-2-6(8)3-5-7;1-9-7-4-2-6(8)3-5-7/h3-10,12,22H,11H2,1-2H3,(H2,21,23);5-8,14H,9H2,1-4H3;5-8H,9H2,1-4H3;2-6H,1H3,(H2,13,14)(H,16,17);2-5,9H,8H2,1H3;2-5H,8H2,1H3.
What are the key properties of 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;tert-butyl 2-(4-methylsulfanylphenyl)acetate;tert-butyl 2-[4-(methylsulfonimidoyl)phenyl]acetate;4-methylsulfanylaniline;4-(methylsulfonimidoyl)aniline?
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;tert-butyl 2-(4-methylsulfanylphenyl)acetate;tert-butyl 2-[4-(methylsulfonimidoyl)phenyl]acetate;4-methylsulfanylaniline;4-(methylsulfonimidoyl)aniline has a molecular weight of 1426.89 g/mol, XLogP of 14.42, 15 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonimidoyl)phenyl]ethanone;tert-butyl 2-(4-methylsulfanylphenyl)acetate;tert-butyl 2-[4-(methylsulfonimidoyl)phenyl]acetate;4-methylsulfanylaniline;4-(methylsulfonimidoyl)aniline is sourced from PubChem (CID 158315690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).