[4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid

C19H19N4O8PS2 — CID 166681364

IUPAC[4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)CP(=O)(O)O)cc3)n2)cc1
InChIInChI=1S/C19H19N4O8PS2/c1-33(28,29)14-6-2-12(3-7-14)16-10-21-18(20)17(23-16)19(24)22-13-4-8-15(9-5-13)34(30,31)11-32(25,26)27/h2-10H,11H2,1H3,(H2,20,21)(H,22,24)(H2,25,26,27)
InChIKeyNEPYUZUNIFFRKQ-UHFFFAOYSA-N
MW526.49 g/mol
LogP1.29
Rot. Bonds7

About [4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid

[4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid (PubChem CID 166681364) has the molecular formula C19H19N4O8PS2 and a molecular weight of 526.49 g/mol. Its IUPAC name is [4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid.

Molecular Properties

Compound Name[4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
PubChem CID166681364
Molecular FormulaC19H19N4O8PS2
Molecular Weight526.49 g/mol
Exact Mass526.04
IUPAC Name[4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
SMILESCS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)CP(=O)(O)O)cc3)n2)cc1
InChIInChI=1S/C19H19N4O8PS2/c1-33(28,29)14-6-2-12(3-7-14)16-10-21-18(20)17(23-16)19(24)22-13-4-8-15(9-5-13)34(30,31)11-32(25,26)27/h2-10H,11H2,1H3,(H2,20,21)(H,22,24)(H2,25,26,27)
InChIKeyNEPYUZUNIFFRKQ-UHFFFAOYSA-N
XLogP1.29
TPSA206.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid?
The IUPAC name of [4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid (CID 166681364) is [4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid.
What is the SMILES notation for [4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid?
The canonical SMILES for [4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid is CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)CP(=O)(O)O)cc3)n2)cc1.
What is the InChIKey of [4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid?
The InChIKey is NEPYUZUNIFFRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N4O8PS2/c1-33(28,29)14-6-2-12(3-7-14)16-10-21-18(20)17(23-16)19(24)22-13-4-8-15(9-5-13)34(30,31)11-32(25,26)27/h2-10H,11H2,1H3,(H2,20,21)(H,22,24)(H2,25,26,27).
What are the key properties of [4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid?
[4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid has a molecular weight of 526.49 g/mol, XLogP of 1.29, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-amino-6-(4-methylsulfonylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid is sourced from PubChem (CID 166681364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).