2-[phosphonomethyl(pyridin-4-yl)amino]ethanesulfonic acid

C8H13N2O6PS — CID 89285890

IUPAC2-[phosphonomethyl(pyridin-4-yl)amino]ethanesulfonic acid
SMILESO=P(O)(O)CN(CCS(=O)(=O)O)c1ccncc1
InChIInChI=1S/C8H13N2O6PS/c11-17(12,13)7-10(5-6-18(14,15)16)8-1-3-9-4-2-8/h1-4H,5-7H2,(H2,11,12,13)(H,14,15,16)
InChIKeyYARDEWXUWQFFPJ-UHFFFAOYSA-N
MW296.24 g/mol
LogP-0.09
Rot. Bonds6

About 2-[phosphonomethyl(pyridin-4-yl)amino]ethanesulfonic acid

2-[phosphonomethyl(pyridin-4-yl)amino]ethanesulfonic acid (PubChem CID 89285890) has the molecular formula C8H13N2O6PS and a molecular weight of 296.24 g/mol. Its IUPAC name is 2-[phosphonomethyl(pyridin-4-yl)amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[phosphonomethyl(pyridin-4-yl)amino]ethanesulfonic acid
PubChem CID89285890
Molecular FormulaC8H13N2O6PS
Molecular Weight296.24 g/mol
Exact Mass296.02
IUPAC Name2-[phosphonomethyl(pyridin-4-yl)amino]ethanesulfonic acid
SMILESO=P(O)(O)CN(CCS(=O)(=O)O)c1ccncc1
InChIInChI=1S/C8H13N2O6PS/c11-17(12,13)7-10(5-6-18(14,15)16)8-1-3-9-4-2-8/h1-4H,5-7H2,(H2,11,12,13)(H,14,15,16)
InChIKeyYARDEWXUWQFFPJ-UHFFFAOYSA-N
XLogP-0.09
TPSA128.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid
CID 141074185
3-pyridin-4-ylpropane-1-sulfonic acid
CID 88691160
4-pyridin-4-ylbutane-1-sulfonic acid
CID 139889717
N,N-diethylpyridin-4-amine;4-methylbenzenesulfonic acid
CID 173208450
N,N-dipropylpyridin-4-amine;hydrochloride
CID 141442378
pyridin-4-ylmethylphosphonic acid;hydrate
CID 146680243
N-ethyl-2-hydroxy-N-pyridin-4-ylethanesulfonamide
CID 106936457
3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid
CID 139885461
2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]-N-(2-sulfoethyl)anilino]ethanesulfonic acid
CID 89300470
pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid
CID 66997302
2-[cyclopropylmethyl(pyridin-4-yl)amino]acetic acid
CID 43656331
3-[2-methoxyethyl(pyridin-4-yl)amino]propanenitrile
CID 55218453

Frequently Asked Questions

What is the IUPAC name of 2-[phosphonomethyl(pyridin-4-yl)amino]ethanesulfonic acid?
The IUPAC name of 2-[phosphonomethyl(pyridin-4-yl)amino]ethanesulfonic acid (CID 89285890) is 2-[phosphonomethyl(pyridin-4-yl)amino]ethanesulfonic acid.
What is the SMILES notation for 2-[phosphonomethyl(pyridin-4-yl)amino]ethanesulfonic acid?
The canonical SMILES for 2-[phosphonomethyl(pyridin-4-yl)amino]ethanesulfonic acid is O=P(O)(O)CN(CCS(=O)(=O)O)c1ccncc1.
What is the InChIKey of 2-[phosphonomethyl(pyridin-4-yl)amino]ethanesulfonic acid?
The InChIKey is YARDEWXUWQFFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2O6PS/c11-17(12,13)7-10(5-6-18(14,15)16)8-1-3-9-4-2-8/h1-4H,5-7H2,(H2,11,12,13)(H,14,15,16).
What are the key properties of 2-[phosphonomethyl(pyridin-4-yl)amino]ethanesulfonic acid?
2-[phosphonomethyl(pyridin-4-yl)amino]ethanesulfonic acid has a molecular weight of 296.24 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phosphonomethyl(pyridin-4-yl)amino]ethanesulfonic acid is sourced from PubChem (CID 89285890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).