2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide

C10H12ClN3O5S — CID 103803706

IUPAC2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C10H12ClN3O5S/c1-20(18,19)4-2-3-12-10(15)8-5-7(14(16)17)6-13-9(8)11/h5-6H,2-4H2,1H3,(H,12,15)
InChIKeyGNRLSLLUWIBJQI-UHFFFAOYSA-N
MW321.74 g/mol
LogP0.81
Rot. Bonds6

About 2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide

2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide (PubChem CID 103803706) has the molecular formula C10H12ClN3O5S and a molecular weight of 321.74 g/mol. Its IUPAC name is 2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide
PubChem CID103803706
Molecular FormulaC10H12ClN3O5S
Molecular Weight321.74 g/mol
Exact Mass321.02
IUPAC Name2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide
SMILESCS(=O)(=O)CCCNC(=O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C10H12ClN3O5S/c1-20(18,19)4-2-3-12-10(15)8-5-7(14(16)17)6-13-9(8)11/h5-6H,2-4H2,1H3,(H,12,15)
InChIKeyGNRLSLLUWIBJQI-UHFFFAOYSA-N
XLogP0.81
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide
CID 114046917
2-chloro-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 103803211
2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide
CID 103803926
2-chloro-N-[2-(methylamino)-2-oxoethyl]-5-nitropyridine-3-carboxamide
CID 103803521
2-chloro-5-nitro-N-(2-thiophen-2-ylethyl)pyridine-3-carboxamide
CID 103803074
2-chloro-N-[2-[cyclopropyl(ethyl)amino]ethyl]-5-nitropyridine-3-carboxamide
CID 103803837
2-(methylamino)-N-[2-(methylsulfamoyl)ethyl]-5-nitropyridine-3-carboxamide
CID 106342495
2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide
CID 103803947
N-(3-amino-2-hydroxy-3-oxopropyl)-2-chloro-5-nitropyridine-3-carboxamide
CID 106164488
2-chloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitropyridine-3-carboxamide
CID 114046633
2-chloro-5-nitro-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 103803189
2-chloro-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridine-3-carboxamide
CID 106291227

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide (CID 103803706) is 2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide is CS(=O)(=O)CCCNC(=O)c1cc([N+](=O)[O-])cnc1Cl.
What is the InChIKey of 2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide?
The InChIKey is GNRLSLLUWIBJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O5S/c1-20(18,19)4-2-3-12-10(15)8-5-7(14(16)17)6-13-9(8)11/h5-6H,2-4H2,1H3,(H,12,15).
What are the key properties of 2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide?
2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide has a molecular weight of 321.74 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 103803706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).