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

C15H13ClN3O5PS — CID 87667775

IUPAC(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid
SMILESO=P(O)(CNS(=O)(=O)c1cccc2cnccc12)Oc1cccnc1Cl
InChIInChI=1S/C15H13ClN3O5PS/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)
InChIKeyOFLHIRSXTCZQPB-UHFFFAOYSA-N
MW413.78 g/mol
LogP2.78
Rot. Bonds6

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

(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid (PubChem CID 87667775) has the molecular formula C15H13ClN3O5PS and a molecular weight of 413.78 g/mol. Its IUPAC name is (2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid.

Molecular Properties

Compound Name(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid
PubChem CID87667775
Molecular FormulaC15H13ClN3O5PS
Molecular Weight413.78 g/mol
Exact Mass413.00
IUPAC Name(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid
SMILESO=P(O)(CNS(=O)(=O)c1cccc2cnccc12)Oc1cccnc1Cl
InChIInChI=1S/C15H13ClN3O5PS/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)
InChIKeyOFLHIRSXTCZQPB-UHFFFAOYSA-N
XLogP2.78
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.78
LogP ≤ 52.78
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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Related Compounds

(2-chloro-3-pyridinyl)oxy-[[[3-(phenylcarbamoylamino)phenyl]sulfonylamino]methyl]phosphinic acid
CID 87667904
sodium;(2-chloro-3-pyridinyl)oxy-[(furan-3-ylsulfonylamino)methyl]phosphinic acid;hydride
CID 173131583
N-[(2,6-dimethoxyphenyl)methyl]isoquinoline-5-sulfonamide
CID 25036128
N-[(2-chloro-4-fluorophenyl)methyl]isoquinoline-5-sulfonamide
CID 25042474
N-[2-(2-chloroethoxy)ethyl]isoquinoline-5-sulfonamide
CID 65033740
N-[(2-methoxyphenyl)methyl]isoquinoline-5-sulfonamide;hydrochloride
CID 16846036
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
N-hex-5-ynylisoquinoline-5-sulfonamide
CID 103756893
N-[2-(2-bromoethoxy)ethyl]isoquinoline-5-sulfonamide
CID 114295991
N-(2-hydroxy-2-methylpentyl)isoquinoline-5-sulfonamide
CID 103835307

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid?
The IUPAC name of (2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid (CID 87667775) is (2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid.
What is the SMILES notation for (2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid?
The canonical SMILES for (2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid is O=P(O)(CNS(=O)(=O)c1cccc2cnccc12)Oc1cccnc1Cl.
What is the InChIKey of (2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid?
The InChIKey is OFLHIRSXTCZQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN3O5PS/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).
What are the key properties of (2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid?
(2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid has a molecular weight of 413.78 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-pyridinyl)oxy-[(isoquinolin-5-ylsulfonylamino)methyl]phosphinic acid is sourced from PubChem (CID 87667775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).