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

C47H57N7O13P2S2 — CID 158032814

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
SMILESCOP(=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
InChIInChI=1S/C24H28N3O6PS.C14H15N3O2.C9H14NO5PS/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;1-9-4-6-10(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/h6-13,15H,14,16H2,1-5H3;4-8H,1-3H3,(H,18,19);3-6H,7,10H2,1-2H3
InChIKeyFHJPQRUDAAPYIO-UHFFFAOYSA-N
MW1054.09 g/mol
LogP7.86
Rot. Bonds18

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

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 (PubChem CID 158032814) has the molecular formula C47H57N7O13P2S2 and a molecular weight of 1054.09 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.

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
PubChem CID158032814
Molecular FormulaC47H57N7O13P2S2
Molecular Weight1054.09 g/mol
Exact Mass1053.29
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
SMILESCOP(=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
InChIInChI=1S/C24H28N3O6PS.C14H15N3O2.C9H14NO5PS/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;1-9-4-6-10(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/h6-13,15H,14,16H2,1-5H3;4-8H,1-3H3,(H,18,19);3-6H,7,10H2,1-2H3
InChIKeyFHJPQRUDAAPYIO-UHFFFAOYSA-N
XLogP7.86
TPSA277.77 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.09
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 157187431
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]aniline
CID 159269363
1-[3-amino-6-(2,4-dimethylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 159017169
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[methoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;4-[[methoxy(methyl)phosphoryl]methylsulfonyl]aniline;1-[[methoxy(methyl)phosphoryl]methylsulfonyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid
CID 162124351
3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 3-(dimethylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate
CID 162205619
1-[3-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-2-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 157296566
1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(1-dimethoxyphosphorylethylsulfonyl)phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethoxy(methyl)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-[1-[methoxy(methyl)phosphoryl]ethylsulfonyl]phenyl]ethanone
CID 158636840
N-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylpropanamide
CID 159413369
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide
CID 156816986
3-[6-[2-[4-(acetylsulfamoyl)phenyl]acetyl]-5-aminopyrazin-2-yl]benzamide;4-[6-[2-[4-(acetylsulfamoyl)phenyl]acetyl]-5-aminopyrazin-2-yl]benzamide;N-[4-[2-[3-amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(methylsulfonylmethyl)phenyl]ethanone;1-[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]propan-2-one;[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylmethyl-ethoxyphosphinic acid;N-[4-[2-[3-amino-6-(4-pyrrolidin-2-ylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
CID 157064241
4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]-N-(oxetan-3-yl)benzenesulfonamide
CID 159732087
N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 159066213

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?
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 (CID 158032814) 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.
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?
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 is 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.
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?
The InChIKey is FHJPQRUDAAPYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N3O6PS.C14H15N3O2.C9H14NO5PS/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;1-9-4-6-10(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/h6-13,15H,14,16H2,1-5H3;4-8H,1-3H3,(H,18,19);3-6H,7,10H2,1-2H3.
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?
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 has a molecular weight of 1054.09 g/mol, XLogP of 7.86, 18 rotatable bonds, 2 hydrogen bond donors, and 19 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 is sourced from PubChem (CID 158032814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).