sodium;(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid;hydride

C15H14ClN3NaO5PS — CID 173131763

IUPACsodium;(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid;hydride
SMILESO=P(O)(CNS(=O)(=O)c1cccc2cnccc12)Oc1cccnc1Cl.[H-].[Na+]
InChIInChI=1S/C15H13ClN3O5PS.Na.H/c16-15-13(4-2-7-18-15)24-25(20,21)10-19-26(22,23)14-5-1-3-11-9-17-8-6-12(11)14;;/h1-9,19H,10H2,(H,20,21);;/q;+1;-1
InChIKeyLCGADHYBGIJTJO-UHFFFAOYSA-N
MW437.78 g/mol
LogP-0.10
Rot. Bonds6

About sodium;(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid;hydride

sodium;(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid;hydride (PubChem CID 173131763) has the molecular formula C15H14ClN3NaO5PS and a molecular weight of 437.78 g/mol. Its IUPAC name is sodium;(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid;hydride.

Molecular Properties

Compound Namesodium;(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid;hydride
PubChem CID173131763
Molecular FormulaC15H14ClN3NaO5PS
Molecular Weight437.78 g/mol
Exact Mass437.00
IUPAC Namesodium;(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid;hydride
SMILESO=P(O)(CNS(=O)(=O)c1cccc2cnccc12)Oc1cccnc1Cl.[H-].[Na+]
InChIInChI=1S/C15H13ClN3O5PS.Na.H/c16-15-13(4-2-7-18-15)24-25(20,21)10-19-26(22,23)14-5-1-3-11-9-17-8-6-12(11)14;;/h1-9,19H,10H2,(H,20,21);;/q;+1;-1
InChIKeyLCGADHYBGIJTJO-UHFFFAOYSA-N
XLogP-0.10
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.78
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid;hydride?
The IUPAC name of sodium;(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid;hydride (CID 173131763) is sodium;(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid;hydride.
What is the SMILES notation for sodium;(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid;hydride?
The canonical SMILES for sodium;(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid;hydride is O=P(O)(CNS(=O)(=O)c1cccc2cnccc12)Oc1cccnc1Cl.[H-].[Na+].
What is the InChIKey of sodium;(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid;hydride?
The InChIKey is LCGADHYBGIJTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN3O5PS.Na.H/c16-15-13(4-2-7-18-15)24-25(20,21)10-19-26(22,23)14-5-1-3-11-9-17-8-6-12(11)14;;/h1-9,19H,10H2,(H,20,21);;/q;+1;-1.
What are the key properties of sodium;(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid;hydride?
sodium;(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid;hydride has a molecular weight of 437.78 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid;hydride is sourced from PubChem (CID 173131763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).