[4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid

C18H17N4O6PS — CID 175401275

IUPAC[4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid
SMILESCP(=O)(O)OS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccccc3)cnc2N)cc1
InChIInChI=1S/C18H17N4O6PS/c1-29(24,25)28-30(26,27)14-9-7-13(8-10-14)21-18(23)16-17(19)20-11-15(22-16)12-5-3-2-4-6-12/h2-11H,1H3,(H2,19,20)(H,21,23)(H,24,25)
InChIKeyHLLMOSVSGFPSPV-UHFFFAOYSA-N
MW448.40 g/mol
LogP2.50
Rot. Bonds6

About [4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid

[4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid (PubChem CID 175401275) has the molecular formula C18H17N4O6PS and a molecular weight of 448.40 g/mol. Its IUPAC name is [4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid.

Molecular Properties

Compound Name[4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid
PubChem CID175401275
Molecular FormulaC18H17N4O6PS
Molecular Weight448.40 g/mol
Exact Mass448.06
IUPAC Name[4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid
SMILESCP(=O)(O)OS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccccc3)cnc2N)cc1
InChIInChI=1S/C18H17N4O6PS/c1-29(24,25)28-30(26,27)14-9-7-13(8-10-14)21-18(23)16-17(19)20-11-15(22-16)12-5-3-2-4-6-12/h2-11H,1H3,(H2,19,20)(H,21,23)(H,24,25)
InChIKeyHLLMOSVSGFPSPV-UHFFFAOYSA-N
XLogP2.50
TPSA161.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3-amino-6-(2,4-dimethylphenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonyloxy-methylphosphinic acid
CID 175401281
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
6-(4-acetylphenyl)-3-amino-N-phenylpyrazine-2-carboxamide
CID 59472127
3-amino-6-[4-(methylcarbamoyl)phenyl]-N-phenylpyrazine-2-carboxamide
CID 52937456
[4-[[3-amino-6-(4-fluorophenyl)pyrazine-2-carbonyl]amino]phenyl]sulfonylmethylphosphonic acid
CID 166681391
3-amino-6-(3-methoxyphenyl)-N-phenylpyrazine-2-carboxamide
CID 52937360
3-amino-N-phenyl-6-pyrimidin-5-ylpyrazine-2-carboxamide
CID 59471810
3-amino-6-[4-(hydroxymethyl)phenyl]-N-phenylpyrazine-2-carboxamide
CID 59471893
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-(4-chlorophenyl)pyrazine-2-carboxamide
CID 156816991
3-amino-6-[4-(dipropylamino)phenyl]-N-phenylpyrazine-2-carboxamide
CID 163610371
3-amino-6-(2-methoxyphenyl)-N-phenylpyrazine-2-carboxamide
CID 52937257

Frequently Asked Questions

What is the IUPAC name of [4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid?
The IUPAC name of [4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid (CID 175401275) is [4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid.
What is the SMILES notation for [4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid?
The canonical SMILES for [4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid is CP(=O)(O)OS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccccc3)cnc2N)cc1.
What is the InChIKey of [4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid?
The InChIKey is HLLMOSVSGFPSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N4O6PS/c1-29(24,25)28-30(26,27)14-9-7-13(8-10-14)21-18(23)16-17(19)20-11-15(22-16)12-5-3-2-4-6-12/h2-11H,1H3,(H2,19,20)(H,21,23)(H,24,25).
What are the key properties of [4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid?
[4-[(3-amino-6-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid has a molecular weight of 448.40 g/mol, XLogP of 2.50, 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-phenylpyrazine-2-carbonyl)amino]phenyl]sulfonyloxy-methylphosphinic acid is sourced from PubChem (CID 175401275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).