3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene;4-(diethoxyphosphorylmethylsulfonyl)aniline;1-(diethoxyphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;methanethiol;4-nitrobenzenethiol

C81H112N11O30P5S6 — CID 157458869

IUPAC3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene;4-(diethoxyphosphorylmethylsulfonyl)aniline;1-(diethoxyphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;methanethiol;4-nitrobenzenethiol
SMILESCCOP(=O)(CC)OCC.CCOP(=O)(CS(=O)(=O)c1ccc(N)cc1)OCC.CCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1)OCC.CCOP(=O)(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCC.CCOP(=O)(CSc1ccc([N+](=O)[O-])cc1)OCC.CS.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.O=[N+]([O-])c1ccc(S)cc1
InChIInChI=1S/C23H27N4O6PS.C12H11N3O2.C11H16NO7PS.C11H18NO5PS.C11H16NO5PS.C6H5NO2S.C6H15O3P.CH4S/c1-4-32-34(29,33-5-2)15-35(30,31)19-12-10-18(11-13-19)26-23(28)21-22(24)25-14-20(27-21)17-8-6-16(3)7-9-17;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-3-18-20(15,19-4-2)9-21(16,17)11-7-5-10(6-8-11)12(13)14;1-3-16-18(13,17-4-2)9-19(14,15)11-7-5-10(12)6-8-11;1-3-16-18(15,17-4-2)9-19-11-7-5-10(6-8-11)12(13)14;8-7(9)5-1-3-6(10)4-2-5;1-4-8-10(7,6-3)9-5-2;1-2/h6-14H,4-5,15H2,1-3H3,(H2,24,25)(H,26,28);2-6H,1H3,(H2,13,14)(H,16,17);5-8H,3-4,9H2,1-2H3;5-8H,3-4,9,12H2,1-2H3;5-8H,3-4,9H2,1-2H3;1-4,10H;4-6H2,1-3H3;2H,1H3
InChIKeyBTRMDCQWNPGNIV-UHFFFAOYSA-N
MW2067.11 g/mol
LogP19.49
Rot. Bonds41

About 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene;4-(diethoxyphosphorylmethylsulfonyl)aniline;1-(diethoxyphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;methanethiol;4-nitrobenzenethiol

3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene;4-(diethoxyphosphorylmethylsulfonyl)aniline;1-(diethoxyphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;methanethiol;4-nitrobenzenethiol (PubChem CID 157458869) has the molecular formula C81H112N11O30P5S6 and a molecular weight of 2067.11 g/mol. Its IUPAC name is 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene;4-(diethoxyphosphorylmethylsulfonyl)aniline;1-(diethoxyphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;methanethiol;4-nitrobenzenethiol.

Molecular Properties

Compound Name3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene;4-(diethoxyphosphorylmethylsulfonyl)aniline;1-(diethoxyphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;methanethiol;4-nitrobenzenethiol
PubChem CID157458869
Molecular FormulaC81H112N11O30P5S6
Molecular Weight2067.11 g/mol
Exact Mass2065.46
IUPAC Name3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene;4-(diethoxyphosphorylmethylsulfonyl)aniline;1-(diethoxyphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;methanethiol;4-nitrobenzenethiol
SMILESCCOP(=O)(CC)OCC.CCOP(=O)(CS(=O)(=O)c1ccc(N)cc1)OCC.CCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1)OCC.CCOP(=O)(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCC.CCOP(=O)(CSc1ccc([N+](=O)[O-])cc1)OCC.CS.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.O=[N+]([O-])c1ccc(S)cc1
InChIInChI=1S/C23H27N4O6PS.C12H11N3O2.C11H16NO7PS.C11H18NO5PS.C11H16NO5PS.C6H5NO2S.C6H15O3P.CH4S/c1-4-32-34(29,33-5-2)15-35(30,31)19-12-10-18(11-13-19)26-23(28)21-22(24)25-14-20(27-21)17-8-6-16(3)7-9-17;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-3-18-20(15,19-4-2)9-21(16,17)11-7-5-10(6-8-11)12(13)14;1-3-16-18(13,17-4-2)9-19(14,15)11-7-5-10(12)6-8-11;1-3-16-18(15,17-4-2)9-19-11-7-5-10(6-8-11)12(13)14;8-7(9)5-1-3-6(10)4-2-5;1-4-8-10(7,6-3)9-5-2;1-2/h6-14H,4-5,15H2,1-3H3,(H2,24,25)(H,26,28);2-6H,1H3,(H2,13,14)(H,16,17);5-8H,3-4,9H2,1-2H3;5-8H,3-4,9,12H2,1-2H3;5-8H,3-4,9H2,1-2H3;1-4,10H;4-6H2,1-3H3;2H,1H3
InChIKeyBTRMDCQWNPGNIV-UHFFFAOYSA-N
XLogP19.49
TPSA605.51 Ų
H-Bond Donors7
H-Bond Acceptors39
Rotatable Bonds41
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002067.11
LogP ≤ 519.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[4-[[4-[4-[5-amino-6-[[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]carbamoyl]pyrazin-2-yl]phenyl]butan-2-yloxy-propan-2-yloxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816640
3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816788
3-amino-N-[4-[[3-[4-[5-amino-6-[[4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]propoxy-ethoxyphosphoryl]-fluoromethyl]sulfonylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816794
3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;3-amino-6-(4-methylphenyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrazine-2-carboxamide;4-(trifluoromethylsulfonyl)aniline
CID 157605336
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
3-amino-N-[4-[[2-[4-[5-amino-6-[[4-[[ethoxy(ethyl)phosphoryl]methylsulfonyl]phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-ethylphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156817015
3-amino-N-[4-[[2-[4-[5-amino-6-[[4-(dimethylphosphorylmethylsulfonyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]ethoxy-methoxyphosphoryl]methylsulfonyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156817085
Magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide
CID 157209669
3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;4-(diethoxyphosphorylmethylsulfonyl)aniline
CID 157614843
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
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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene;4-(diethoxyphosphorylmethylsulfonyl)aniline;1-(diethoxyphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;methanethiol;4-nitrobenzenethiol?
The IUPAC name of 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene;4-(diethoxyphosphorylmethylsulfonyl)aniline;1-(diethoxyphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;methanethiol;4-nitrobenzenethiol (CID 157458869) is 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene;4-(diethoxyphosphorylmethylsulfonyl)aniline;1-(diethoxyphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;methanethiol;4-nitrobenzenethiol.
What is the SMILES notation for 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene;4-(diethoxyphosphorylmethylsulfonyl)aniline;1-(diethoxyphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;methanethiol;4-nitrobenzenethiol?
The canonical SMILES for 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene;4-(diethoxyphosphorylmethylsulfonyl)aniline;1-(diethoxyphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;methanethiol;4-nitrobenzenethiol is CCOP(=O)(CC)OCC.CCOP(=O)(CS(=O)(=O)c1ccc(N)cc1)OCC.CCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1)OCC.CCOP(=O)(CS(=O)(=O)c1ccc([N+](=O)[O-])cc1)OCC.CCOP(=O)(CSc1ccc([N+](=O)[O-])cc1)OCC.CS.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.O=[N+]([O-])c1ccc(S)cc1.
What is the InChIKey of 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene;4-(diethoxyphosphorylmethylsulfonyl)aniline;1-(diethoxyphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;methanethiol;4-nitrobenzenethiol?
The InChIKey is BTRMDCQWNPGNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N4O6PS.C12H11N3O2.C11H16NO7PS.C11H18NO5PS.C11H16NO5PS.C6H5NO2S.C6H15O3P.CH4S/c1-4-32-34(29,33-5-2)15-35(30,31)19-12-10-18(11-13-19)26-23(28)21-22(24)25-14-20(27-21)17-8-6-16(3)7-9-17;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-3-18-20(15,19-4-2)9-21(16,17)11-7-5-10(6-8-11)12(13)14;1-3-16-18(13,17-4-2)9-19(14,15)11-7-5-10(12)6-8-11;1-3-16-18(15,17-4-2)9-19-11-7-5-10(6-8-11)12(13)14;8-7(9)5-1-3-6(10)4-2-5;1-4-8-10(7,6-3)9-5-2;1-2/h6-14H,4-5,15H2,1-3H3,(H2,24,25)(H,26,28);2-6H,1H3,(H2,13,14)(H,16,17);5-8H,3-4,9H2,1-2H3;5-8H,3-4,9,12H2,1-2H3;5-8H,3-4,9H2,1-2H3;1-4,10H;4-6H2,1-3H3;2H,1H3.
What are the key properties of 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene;4-(diethoxyphosphorylmethylsulfonyl)aniline;1-(diethoxyphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;methanethiol;4-nitrobenzenethiol?
3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene;4-(diethoxyphosphorylmethylsulfonyl)aniline;1-(diethoxyphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;methanethiol;4-nitrobenzenethiol has a molecular weight of 2067.11 g/mol, XLogP of 19.49, 41 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene;4-(diethoxyphosphorylmethylsulfonyl)aniline;1-(diethoxyphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;methanethiol;4-nitrobenzenethiol is sourced from PubChem (CID 157458869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).