[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylmethyl-ethoxyphosphinic acid

C22H24N3O6PS — CID 157064247

IUPAC[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylmethyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1
InChIInChI=1S/C22H24N3O6PS/c1-3-31-32(27,28)14-33(29,30)18-10-6-16(7-11-18)12-20(26)21-22(23)24-13-19(25-21)17-8-4-15(2)5-9-17/h4-11,13H,3,12,14H2,1-2H3,(H2,23,24)(H,27,28)
InChIKeyCGBNACOVJWWKOT-UHFFFAOYSA-N
MW489.49 g/mol
LogP3.41
Rot. Bonds9

About [4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylmethyl-ethoxyphosphinic acid

[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylmethyl-ethoxyphosphinic acid (PubChem CID 157064247) has the molecular formula C22H24N3O6PS and a molecular weight of 489.49 g/mol. Its IUPAC name is [4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylmethyl-ethoxyphosphinic acid.

Molecular Properties

Compound Name[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylmethyl-ethoxyphosphinic acid
PubChem CID157064247
Molecular FormulaC22H24N3O6PS
Molecular Weight489.49 g/mol
Exact Mass489.11
IUPAC Name[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylmethyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1
InChIInChI=1S/C22H24N3O6PS/c1-3-31-32(27,28)14-33(29,30)18-10-6-16(7-11-18)12-20(26)21-22(23)24-13-19(25-21)17-8-4-15(2)5-9-17/h4-11,13H,3,12,14H2,1-2H3,(H2,23,24)(H,27,28)
InChIKeyCGBNACOVJWWKOT-UHFFFAOYSA-N
XLogP3.41
TPSA149.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 53.41
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

(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-(propylaminomethyl)phenyl]prop-2-en-1-one
CID 121399769
(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxyethylamino)methyl]phenyl]prop-2-en-1-one
CID 146258055
(Z)-3-amino-1-[3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazin-2-yl]-3-[4-[(2-hydroxypropylamino)methyl]phenyl]prop-2-en-1-one
CID 146258057
1-[4-(3-Amino-6-cyclopropylpyrazin-2-yl)-2-fluorophenyl]-3-(3-methylsulfonylphenyl)propan-1-one
CID 134216153
3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816663
3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfonylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816699
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide
CID 156816771
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-6-(4-fluorophenyl)pyrazine-2-carboxamide
CID 156816802
3-amino-N-[4-[diethoxyphosphoryl(fluoro)methyl]sulfinylphenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816894
3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)-2-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156816954
3-amino-N-[4-(dimethoxyphosphorylmethylsulfonyl)-3-fluorophenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
CID 156817046
3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 156817086

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylmethyl-ethoxyphosphinic acid?
The IUPAC name of [4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylmethyl-ethoxyphosphinic acid (CID 157064247) is [4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylmethyl-ethoxyphosphinic acid.
What is the SMILES notation for [4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylmethyl-ethoxyphosphinic acid?
The canonical SMILES for [4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylmethyl-ethoxyphosphinic acid is CCOP(=O)(O)CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccc(C)cc3)cnc2N)cc1.
What is the InChIKey of [4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylmethyl-ethoxyphosphinic acid?
The InChIKey is CGBNACOVJWWKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N3O6PS/c1-3-31-32(27,28)14-33(29,30)18-10-6-16(7-11-18)12-20(26)21-22(23)24-13-19(25-21)17-8-4-15(2)5-9-17/h4-11,13H,3,12,14H2,1-2H3,(H2,23,24)(H,27,28).
What are the key properties of [4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylmethyl-ethoxyphosphinic acid?
[4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylmethyl-ethoxyphosphinic acid has a molecular weight of 489.49 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylmethyl-ethoxyphosphinic acid is sourced from PubChem (CID 157064247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).