N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide

C23H27N4O5PS — CID 159066213

IUPACN-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESCCP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2NC)cc1)OC
InChIInChI=1S/C23H27N4O5PS/c1-5-33(29,32-4)15-34(30,31)19-12-10-18(11-13-19)26-23(28)21-22(24-3)25-14-20(27-21)17-8-6-16(2)7-9-17/h6-14H,5,15H2,1-4H3,(H,24,25)(H,26,28)
InChIKeySHCDZIBAXHIMKV-UHFFFAOYSA-N
MW502.53 g/mol
LogP4.42
Rot. Bonds9

About N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide

N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide (PubChem CID 159066213) has the molecular formula C23H27N4O5PS and a molecular weight of 502.53 g/mol. Its IUPAC name is N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide
PubChem CID159066213
Molecular FormulaC23H27N4O5PS
Molecular Weight502.53 g/mol
Exact Mass502.14
IUPAC NameN-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESCCP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2NC)cc1)OC
InChIInChI=1S/C23H27N4O5PS/c1-5-33(29,32-4)15-34(30,31)19-12-10-18(11-13-19)26-23(28)21-22(24-3)25-14-20(27-21)17-8-6-16(2)7-9-17/h6-14H,5,15H2,1-4H3,(H,24,25)(H,26,28)
InChIKeySHCDZIBAXHIMKV-UHFFFAOYSA-N
XLogP4.42
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[4-(2-hydroxyprop-2-enylsulfonyl)phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 159494311
[4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
CID 166681364
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(2,4-dimethylphenyl)pyrazine-2-carboxamide
CID 156816986
[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
CID 166681391
3-amino-N-[4-[[ethyl(methoxy)phosphanyl]methylsulfanyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide;ethane
CID 156817126
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
5-chloro-2-ethylsulfonyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 2990902
ethyl 2-[4-[[3-amino-6-(4-methylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfanylacetate
CID 156817291
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
1-[3-amino-6-(4-chlorophenyl)pyrazin-2-yl]-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone
CID 157187431
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide?
The IUPAC name of N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide (CID 159066213) is N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide is CCP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cnc2NC)cc1)OC.
What is the InChIKey of N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide?
The InChIKey is SHCDZIBAXHIMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N4O5PS/c1-5-33(29,32-4)15-34(30,31)19-12-10-18(11-13-19)26-23(28)21-22(24-3)25-14-20(27-21)17-8-6-16(2)7-9-17/h6-14H,5,15H2,1-4H3,(H,24,25)(H,26,28).
What are the key properties of N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide?
N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide has a molecular weight of 502.53 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 159066213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).