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

C13H11N3O6S — CID 5263628

IUPAC5-[methyl-(3-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCN(c1cncc(C(=O)O)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O6S/c1-15(11-5-9(13(17)18)7-14-8-11)23(21,22)12-4-2-3-10(6-12)16(19)20/h2-8H,1H3,(H,17,18)
InChIKeySGQXCVPCTKMNDU-UHFFFAOYSA-N
MW337.31 g/mol
LogP1.51
Rot. Bonds5

About 5-[methyl-(3-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid

5-[methyl-(3-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 5263628) has the molecular formula C13H11N3O6S and a molecular weight of 337.31 g/mol. Its IUPAC name is 5-[methyl-(3-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[methyl-(3-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid
PubChem CID5263628
Molecular FormulaC13H11N3O6S
Molecular Weight337.31 g/mol
Exact Mass337.04
IUPAC Name5-[methyl-(3-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCN(c1cncc(C(=O)O)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O6S/c1-15(11-5-9(13(17)18)7-14-8-11)23(21,22)12-4-2-3-10(6-12)16(19)20/h2-8H,1H3,(H,17,18)
InChIKeySGQXCVPCTKMNDU-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'}

Analyze 5-[methyl-(3-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dichlorophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100523584
N-(4-bromophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520963
N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 99841938
4-[benzenesulfonyl(methyl)amino]-N-(3-nitrophenyl)benzamide
CID 1320507
N-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 94919629
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 100522840
3-nitrobenzenesulfonic acid
CID 7387
5-[benzenesulfonyl(methyl)amino]-N-butan-2-ylpyridine-3-carboxamide
CID 50795469
N-(3-chloro-5-nitrophenyl)-N-methylbenzenesulfonamide
CID 23206341
N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520515
4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
azane;3-nitrobenzenesulfonic acid
CID 158094440

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-(3-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[methyl-(3-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid (CID 5263628) is 5-[methyl-(3-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[methyl-(3-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[methyl-(3-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid is CN(c1cncc(C(=O)O)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-[methyl-(3-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is SGQXCVPCTKMNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6S/c1-15(11-5-9(13(17)18)7-14-8-11)23(21,22)12-4-2-3-10(6-12)16(19)20/h2-8H,1H3,(H,17,18).
What are the key properties of 5-[methyl-(3-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid?
5-[methyl-(3-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 5-[methyl-(3-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 5263628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).