2-[methyl-(2-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid

C13H11N3O6S — CID 4738958

IUPAC2-[methyl-(2-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCN(c1ncccc1C(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O6S/c1-15(12-9(13(17)18)5-4-8-14-12)23(21,22)11-7-3-2-6-10(11)16(19)20/h2-8H,1H3,(H,17,18)
InChIKeyMZZHFFOXXARWTJ-UHFFFAOYSA-N
MW337.31 g/mol
LogP1.51
Rot. Bonds5

About 2-[methyl-(2-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid

2-[methyl-(2-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 4738958) has the molecular formula C13H11N3O6S and a molecular weight of 337.31 g/mol. Its IUPAC name is 2-[methyl-(2-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-(2-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid
PubChem CID4738958
Molecular FormulaC13H11N3O6S
Molecular Weight337.31 g/mol
Exact Mass337.04
IUPAC Name2-[methyl-(2-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCN(c1ncccc1C(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O6S/c1-15(12-9(13(17)18)5-4-8-14-12)23(21,22)11-7-3-2-6-10(11)16(19)20/h2-8H,1H3,(H,17,18)
InChIKeyMZZHFFOXXARWTJ-UHFFFAOYSA-N
XLogP1.51
TPSA130.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(2-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[methyl-(2-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid (CID 4738958) is 2-[methyl-(2-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[methyl-(2-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[methyl-(2-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid is CN(c1ncccc1C(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[methyl-(2-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is MZZHFFOXXARWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6S/c1-15(12-9(13(17)18)5-4-8-14-12)23(21,22)11-7-3-2-6-10(11)16(19)20/h2-8H,1H3,(H,17,18).
What are the key properties of 2-[methyl-(2-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid?
2-[methyl-(2-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 337.31 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(2-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 4738958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).