[4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid

C18H15ClFN4O6PS — CID 166681358

IUPAC[4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
SMILESNc1ncc(-c2cc(F)ccc2Cl)nc1C(=O)Nc1ccc(S(=O)(=O)CP(=O)(O)O)cc1
InChIInChI=1S/C18H15ClFN4O6PS/c19-14-6-1-10(20)7-13(14)15-8-22-17(21)16(24-15)18(25)23-11-2-4-12(5-3-11)32(29,30)9-31(26,27)28/h1-8H,9H2,(H2,21,22)(H,23,25)(H2,26,27,28)
InChIKeyDUDFYCRKFSPMHT-UHFFFAOYSA-N
MW500.83 g/mol
LogP2.68
Rot. Bonds6

About [4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid

[4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid (PubChem CID 166681358) has the molecular formula C18H15ClFN4O6PS and a molecular weight of 500.83 g/mol. Its IUPAC name is [4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid.

Molecular Properties

Compound Name[4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
PubChem CID166681358
Molecular FormulaC18H15ClFN4O6PS
Molecular Weight500.83 g/mol
Exact Mass500.01
IUPAC Name[4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
SMILESNc1ncc(-c2cc(F)ccc2Cl)nc1C(=O)Nc1ccc(S(=O)(=O)CP(=O)(O)O)cc1
InChIInChI=1S/C18H15ClFN4O6PS/c19-14-6-1-10(20)7-13(14)15-8-22-17(21)16(24-15)18(25)23-11-2-4-12(5-3-11)32(29,30)9-31(26,27)28/h1-8H,9H2,(H2,21,22)(H,23,25)(H2,26,27,28)
InChIKeyDUDFYCRKFSPMHT-UHFFFAOYSA-N
XLogP2.68
TPSA172.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.83
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid?
The IUPAC name of [4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid (CID 166681358) is [4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid.
What is the SMILES notation for [4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid?
The canonical SMILES for [4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid is Nc1ncc(-c2cc(F)ccc2Cl)nc1C(=O)Nc1ccc(S(=O)(=O)CP(=O)(O)O)cc1.
What is the InChIKey of [4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid?
The InChIKey is DUDFYCRKFSPMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN4O6PS/c19-14-6-1-10(20)7-13(14)15-8-22-17(21)16(24-15)18(25)23-11-2-4-12(5-3-11)32(29,30)9-31(26,27)28/h1-8H,9H2,(H2,21,22)(H,23,25)(H2,26,27,28).
What are the key properties of [4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid?
[4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid has a molecular weight of 500.83 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid is sourced from PubChem (CID 166681358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).