4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(dimethylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid

C83H97BBr3N15O21P2S2 — CID 158715514

IUPAC4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(dimethylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid
SMILESCOC(=O)c1nc(-c2ccc(C)cc2)cnc1N(C)C.COC(=O)c1nc(Br)cnc1Br.COC(=O)c1nc(Br)cnc1N(C)C.COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N(C)C)cc1)OC.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.Cc1ccc(-c2cnc(N(C)C)c(C(=O)O)n2)cc1.Cc1ccc(B(O)O)cc1
InChIInChI=1S/C24H28N3O6PS.C15H17N3O2.C14H15N3O2.C9H14NO5PS.C8H10BrN3O2.C7H9BO2.C6H4Br2N2O2/c1-17-6-10-19(11-7-17)21-15-25-24(27(2)3)23(26-21)22(28)14-18-8-12-20(13-9-18)35(30,31)16-34(29,32-4)33-5;1-10-5-7-11(8-6-10)12-9-16-14(18(2)3)13(17-12)15(19)20-4;1-9-4-6-10(7-5-9)11-8-15-13(17(2)3)12(16-11)14(18)19;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9;1-12(2)7-6(8(13)14-3)11-5(9)4-10-7;1-6-2-4-7(5-3-6)8(9)10;1-12-6(11)4-5(8)9-2-3(7)10-4/h6-13,15H,14,16H2,1-5H3;5-9H,1-4H3;4-8H,1-3H3,(H,18,19);3-6H,7,10H2,1-2H3;4H,1-3H3;2-5,9-10H,1H3;2H,1H3
InChIKeyIJGJLAHHIRLOOE-UHFFFAOYSA-N
MW2017.38 g/mol
LogP12.72
Rot. Bonds25

About 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(dimethylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid

4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(dimethylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid (PubChem CID 158715514) has the molecular formula C83H97BBr3N15O21P2S2 and a molecular weight of 2017.38 g/mol. Its IUPAC name is 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(dimethylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid.

Molecular Properties

Compound Name4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(dimethylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid
PubChem CID158715514
Molecular FormulaC83H97BBr3N15O21P2S2
Molecular Weight2017.38 g/mol
Exact Mass2013.35
IUPAC Name4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(dimethylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid
SMILESCOC(=O)c1nc(-c2ccc(C)cc2)cnc1N(C)C.COC(=O)c1nc(Br)cnc1Br.COC(=O)c1nc(Br)cnc1N(C)C.COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N(C)C)cc1)OC.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.Cc1ccc(-c2cnc(N(C)C)c(C(=O)O)n2)cc1.Cc1ccc(B(O)O)cc1
InChIInChI=1S/C24H28N3O6PS.C15H17N3O2.C14H15N3O2.C9H14NO5PS.C8H10BrN3O2.C7H9BO2.C6H4Br2N2O2/c1-17-6-10-19(11-7-17)21-15-25-24(27(2)3)23(26-21)22(28)14-18-8-12-20(13-9-18)35(30,31)16-34(29,32-4)33-5;1-10-5-7-11(8-6-10)12-9-16-14(18(2)3)13(17-12)15(19)20-4;1-9-4-6-10(7-5-9)11-8-15-13(17(2)3)12(16-11)14(18)19;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9;1-12(2)7-6(8(13)14-3)11-5(9)4-10-7;1-6-2-4-7(5-3-6)8(9)10;1-12-6(11)4-5(8)9-2-3(7)10-4/h6-13,15H,14,16H2,1-5H3;5-9H,1-4H3;4-8H,1-3H3,(H,18,19);3-6H,7,10H2,1-2H3;4H,1-3H3;2-5,9-10H,1H3;2H,1H3
InChIKeyIJGJLAHHIRLOOE-UHFFFAOYSA-N
XLogP12.72
TPSA480.95 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds25
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002017.38
LogP ≤ 512.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(dimethylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid?
The IUPAC name of 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(dimethylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid (CID 158715514) is 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(dimethylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid.
What is the SMILES notation for 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(dimethylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid?
The canonical SMILES for 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(dimethylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid is COC(=O)c1nc(-c2ccc(C)cc2)cnc1N(C)C.COC(=O)c1nc(Br)cnc1Br.COC(=O)c1nc(Br)cnc1N(C)C.COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N(C)C)cc1)OC.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.Cc1ccc(-c2cnc(N(C)C)c(C(=O)O)n2)cc1.Cc1ccc(B(O)O)cc1.
What is the InChIKey of 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(dimethylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid?
The InChIKey is IJGJLAHHIRLOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N3O6PS.C15H17N3O2.C14H15N3O2.C9H14NO5PS.C8H10BrN3O2.C7H9BO2.C6H4Br2N2O2/c1-17-6-10-19(11-7-17)21-15-25-24(27(2)3)23(26-21)22(28)14-18-8-12-20(13-9-18)35(30,31)16-34(29,32-4)33-5;1-10-5-7-11(8-6-10)12-9-16-14(18(2)3)13(17-12)15(19)20-4;1-9-4-6-10(7-5-9)11-8-15-13(17(2)3)12(16-11)14(18)19;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9;1-12(2)7-6(8(13)14-3)11-5(9)4-10-7;1-6-2-4-7(5-3-6)8(9)10;1-12-6(11)4-5(8)9-2-3(7)10-4/h6-13,15H,14,16H2,1-5H3;5-9H,1-4H3;4-8H,1-3H3,(H,18,19);3-6H,7,10H2,1-2H3;4H,1-3H3;2-5,9-10H,1H3;2H,1H3.
What are the key properties of 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(dimethylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid?
4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(dimethylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid has a molecular weight of 2017.38 g/mol, XLogP of 12.72, 25 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(dimethylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(dimethylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid is sourced from PubChem (CID 158715514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).