[pyridine-2-carbonyl(sulfomethyl)amino]methanesulfonic acid

C8H10N2O7S2 — CID 90695309

IUPAC[pyridine-2-carbonyl(sulfomethyl)amino]methanesulfonic acid
SMILESO=C(c1ccccn1)N(CS(=O)(=O)O)CS(=O)(=O)O
InChIInChI=1S/C8H10N2O7S2/c11-8(7-3-1-2-4-9-7)10(5-18(12,13)14)6-19(15,16)17/h1-4H,5-6H2,(H,12,13,14)(H,15,16,17)
InChIKeyDFLLCQDFZDTQIS-UHFFFAOYSA-N
MW310.31 g/mol
LogP-0.79
Rot. Bonds5

About [pyridine-2-carbonyl(sulfomethyl)amino]methanesulfonic acid

[pyridine-2-carbonyl(sulfomethyl)amino]methanesulfonic acid (PubChem CID 90695309) has the molecular formula C8H10N2O7S2 and a molecular weight of 310.31 g/mol. Its IUPAC name is [pyridine-2-carbonyl(sulfomethyl)amino]methanesulfonic acid.

Molecular Properties

Compound Name[pyridine-2-carbonyl(sulfomethyl)amino]methanesulfonic acid
PubChem CID90695309
Molecular FormulaC8H10N2O7S2
Molecular Weight310.31 g/mol
Exact Mass309.99
IUPAC Name[pyridine-2-carbonyl(sulfomethyl)amino]methanesulfonic acid
SMILESO=C(c1ccccn1)N(CS(=O)(=O)O)CS(=O)(=O)O
InChIInChI=1S/C8H10N2O7S2/c11-8(7-3-1-2-4-9-7)10(5-18(12,13)14)6-19(15,16)17/h1-4H,5-6H2,(H,12,13,14)(H,15,16,17)
InChIKeyDFLLCQDFZDTQIS-UHFFFAOYSA-N
XLogP-0.79
TPSA141.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

carbamoyl(pyridine-2-carbonyl)sulfamic acid
CID 90376173
N-methyl-N-[2-[methyl(pyridine-2-carbonyl)amino]ethyl]pyridine-2-carboxamide
CID 86031517
N-methylpyridine-2-carbohydrazide
CID 45084309
ethyl 2-[ethyl(pyridine-2-carbonyl)amino]acetate
CID 54901225
lithium pyridine-2-carbonylazanide
CID 87752623
N'-phenyl-N-propan-2-ylpyridine-2-carbohydrazide
CID 171975363
N-benzyl-N-propan-2-ylpyridine-2-carboxamide
CID 42778097
gadolinium;pyridine-2-carboxylic acid
CID 175231422
N-butyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 78883116
ethyl 2-[propyl(pyridine-2-carbonyl)amino]acetate
CID 54898857
N-(2-chloropropyl)-N-methylpyridine-2-carboxamide
CID 63393519
N-[6-(pyridine-2-carbonylamino)hexyl]pyridine-2-carboxamide;hydrochloride
CID 54601367

Frequently Asked Questions

What is the IUPAC name of [pyridine-2-carbonyl(sulfomethyl)amino]methanesulfonic acid?
The IUPAC name of [pyridine-2-carbonyl(sulfomethyl)amino]methanesulfonic acid (CID 90695309) is [pyridine-2-carbonyl(sulfomethyl)amino]methanesulfonic acid.
What is the SMILES notation for [pyridine-2-carbonyl(sulfomethyl)amino]methanesulfonic acid?
The canonical SMILES for [pyridine-2-carbonyl(sulfomethyl)amino]methanesulfonic acid is O=C(c1ccccn1)N(CS(=O)(=O)O)CS(=O)(=O)O.
What is the InChIKey of [pyridine-2-carbonyl(sulfomethyl)amino]methanesulfonic acid?
The InChIKey is DFLLCQDFZDTQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O7S2/c11-8(7-3-1-2-4-9-7)10(5-18(12,13)14)6-19(15,16)17/h1-4H,5-6H2,(H,12,13,14)(H,15,16,17).
What are the key properties of [pyridine-2-carbonyl(sulfomethyl)amino]methanesulfonic acid?
[pyridine-2-carbonyl(sulfomethyl)amino]methanesulfonic acid has a molecular weight of 310.31 g/mol, XLogP of -0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [pyridine-2-carbonyl(sulfomethyl)amino]methanesulfonic acid is sourced from PubChem (CID 90695309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).