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

C18H15ClFN4O6PS — CID 175401219

IUPAC[4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid
SMILESCP(=O)(O)OS(=O)(=O)c1ccc(NC(=O)c2nc(-c3cc(F)ccc3Cl)cnc2N)cc1
InChIInChI=1S/C18H15ClFN4O6PS/c1-31(26,27)30-32(28,29)12-5-3-11(4-6-12)23-18(25)16-17(21)22-9-15(24-16)13-8-10(20)2-7-14(13)19/h2-9H,1H3,(H2,21,22)(H,23,25)(H,26,27)
InChIKeyMMKALOWTBGPWNI-UHFFFAOYSA-N
MW500.83 g/mol
LogP3.29
Rot. Bonds6

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

[4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid (PubChem CID 175401219) 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]sulfonyloxy-methylphosphinic acid.

Molecular Properties

Compound Name[4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid
PubChem CID175401219
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]sulfonyloxy-methylphosphinic acid
SMILESCP(=O)(O)OS(=O)(=O)c1ccc(NC(=O)c2nc(-c3cc(F)ccc3Cl)cnc2N)cc1
InChIInChI=1S/C18H15ClFN4O6PS/c1-31(26,27)30-32(28,29)12-5-3-11(4-6-12)23-18(25)16-17(21)22-9-15(24-16)13-8-10(20)2-7-14(13)19/h2-9H,1H3,(H2,21,22)(H,23,25)(H,26,27)
InChIKeyMMKALOWTBGPWNI-UHFFFAOYSA-N
XLogP3.29
TPSA161.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.83
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]sulfonyloxy-methylphosphinic acid?
The IUPAC name of [4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid (CID 175401219) is [4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid.
What is the SMILES notation for [4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid?
The canonical SMILES for [4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid is CP(=O)(O)OS(=O)(=O)c1ccc(NC(=O)c2nc(-c3cc(F)ccc3Cl)cnc2N)cc1.
What is the InChIKey of [4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid?
The InChIKey is MMKALOWTBGPWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN4O6PS/c1-31(26,27)30-32(28,29)12-5-3-11(4-6-12)23-18(25)16-17(21)22-9-15(24-16)13-8-10(20)2-7-14(13)19/h2-9H,1H3,(H2,21,22)(H,23,25)(H,26,27).
What are the key properties of [4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid?
[4-[[3-amino-6-(2-chloro-5-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid has a molecular weight of 500.83 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]sulfonyloxy-methylphosphinic acid is sourced from PubChem (CID 175401219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).