sodium (2-bromo-3-pyridinyl)oxy-[[(4-fluorophenyl)sulfonylamino]methyl]phosphinate

C12H10BrFN2NaO5PS — CID 23703554

IUPACsodium (2-bromo-3-pyridinyl)oxy-[[(4-fluorophenyl)sulfonylamino]methyl]phosphinate
SMILESO=P([O-])(CNS(=O)(=O)c1ccc(F)cc1)Oc1cccnc1Br.[Na+]
InChIInChI=1S/C12H11BrFN2O5PS.Na/c13-12-11(2-1-7-15-12)21-22(17,18)8-16-23(19,20)10-5-3-9(14)4-6-10;/h1-7,16H,8H2,(H,17,18);/q;+1/p-1
InChIKeyYCSXWLOMJJYNCE-UHFFFAOYSA-M
MW447.15 g/mol
LogP-1.14
Rot. Bonds6

About sodium (2-bromo-3-pyridinyl)oxy-[[(4-fluorophenyl)sulfonylamino]methyl]phosphinate

sodium (2-bromo-3-pyridinyl)oxy-[[(4-fluorophenyl)sulfonylamino]methyl]phosphinate (PubChem CID 23703554) has the molecular formula C12H10BrFN2NaO5PS and a molecular weight of 447.15 g/mol. Its IUPAC name is sodium (2-bromo-3-pyridinyl)oxy-[[(4-fluorophenyl)sulfonylamino]methyl]phosphinate.

Molecular Properties

Compound Namesodium (2-bromo-3-pyridinyl)oxy-[[(4-fluorophenyl)sulfonylamino]methyl]phosphinate
PubChem CID23703554
Molecular FormulaC12H10BrFN2NaO5PS
Molecular Weight447.15 g/mol
Exact Mass445.91
IUPAC Namesodium (2-bromo-3-pyridinyl)oxy-[[(4-fluorophenyl)sulfonylamino]methyl]phosphinate
SMILESO=P([O-])(CNS(=O)(=O)c1ccc(F)cc1)Oc1cccnc1Br.[Na+]
InChIInChI=1S/C12H11BrFN2O5PS.Na/c13-12-11(2-1-7-15-12)21-22(17,18)8-16-23(19,20)10-5-3-9(14)4-6-10;/h1-7,16H,8H2,(H,17,18);/q;+1/p-1
InChIKeyYCSXWLOMJJYNCE-UHFFFAOYSA-M
XLogP-1.14
TPSA108.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.15
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze sodium (2-bromo-3-pyridinyl)oxy-[[(4-fluorophenyl)sulfonylamino]methyl]phosphinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (2-bromo-3-pyridinyl)oxy-[[(4-fluorophenyl)sulfonylamino]methyl]phosphinate?
The IUPAC name of sodium (2-bromo-3-pyridinyl)oxy-[[(4-fluorophenyl)sulfonylamino]methyl]phosphinate (CID 23703554) is sodium (2-bromo-3-pyridinyl)oxy-[[(4-fluorophenyl)sulfonylamino]methyl]phosphinate.
What is the SMILES notation for sodium (2-bromo-3-pyridinyl)oxy-[[(4-fluorophenyl)sulfonylamino]methyl]phosphinate?
The canonical SMILES for sodium (2-bromo-3-pyridinyl)oxy-[[(4-fluorophenyl)sulfonylamino]methyl]phosphinate is O=P([O-])(CNS(=O)(=O)c1ccc(F)cc1)Oc1cccnc1Br.[Na+].
What is the InChIKey of sodium (2-bromo-3-pyridinyl)oxy-[[(4-fluorophenyl)sulfonylamino]methyl]phosphinate?
The InChIKey is YCSXWLOMJJYNCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11BrFN2O5PS.Na/c13-12-11(2-1-7-15-12)21-22(17,18)8-16-23(19,20)10-5-3-9(14)4-6-10;/h1-7,16H,8H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium (2-bromo-3-pyridinyl)oxy-[[(4-fluorophenyl)sulfonylamino]methyl]phosphinate?
sodium (2-bromo-3-pyridinyl)oxy-[[(4-fluorophenyl)sulfonylamino]methyl]phosphinate has a molecular weight of 447.15 g/mol, XLogP of -1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2-bromo-3-pyridinyl)oxy-[[(4-fluorophenyl)sulfonylamino]methyl]phosphinate is sourced from PubChem (CID 23703554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).