2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide

C13H10ClN3O3S — CID 64856476

IUPAC2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide
SMILESCSc1ccc(NC(=O)c2ccnc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10ClN3O3S/c1-21-9-4-2-8(3-5-9)16-13(18)10-6-7-15-12(14)11(10)17(19)20/h2-7H,1H3,(H,16,18)
InChIKeyYFASYMADNAXYAT-UHFFFAOYSA-N
MW323.76 g/mol
LogP3.62
Rot. Bonds4

About 2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide

2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide (PubChem CID 64856476) has the molecular formula C13H10ClN3O3S and a molecular weight of 323.76 g/mol. Its IUPAC name is 2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide
PubChem CID64856476
Molecular FormulaC13H10ClN3O3S
Molecular Weight323.76 g/mol
Exact Mass323.01
IUPAC Name2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide
SMILESCSc1ccc(NC(=O)c2ccnc(Cl)c2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10ClN3O3S/c1-21-9-4-2-8(3-5-9)16-13(18)10-6-7-15-12(14)11(10)17(19)20/h2-7H,1H3,(H,16,18)
InChIKeyYFASYMADNAXYAT-UHFFFAOYSA-N
XLogP3.62
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N',N'-dimethyl-3-nitropyridine-4-carbohydrazide
CID 83014753
2-chloro-N-(4-chloro-2-fluorophenyl)-3-nitropyridine-4-carboxamide
CID 64856850
2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
CID 107299490
2-chloro-N-(2-chloro-4-fluorophenyl)-3-nitropyridine-4-carboxamide
CID 64856467
2-chloro-3-nitro-N-pyridazin-3-ylpyridine-4-carboxamide
CID 115683157
2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide
CID 113247231
2-chloro-N-(2-methoxyphenyl)-3-nitropyridine-4-carboxamide
CID 64856454
N-(2-bromo-4-fluorophenyl)-2-chloro-3-nitropyridine-4-carboxamide
CID 64857439
2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide
CID 113242404
2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 113429004
(2S)-2-[(2-chloro-3-nitropyridine-4-carbonyl)amino]-3-hydroxypropanoic acid
CID 114036572
5-hydroxy-N-(4-methylsulfanylphenyl)-2-nitrobenzamide
CID 102740539

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide (CID 64856476) is 2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide is CSc1ccc(NC(=O)c2ccnc(Cl)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide?
The InChIKey is YFASYMADNAXYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3S/c1-21-9-4-2-8(3-5-9)16-13(18)10-6-7-15-12(14)11(10)17(19)20/h2-7H,1H3,(H,16,18).
What are the key properties of 2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide?
2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide has a molecular weight of 323.76 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methylsulfanylphenyl)-3-nitropyridine-4-carboxamide is sourced from PubChem (CID 64856476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).