6-chloro-3-nitro-2-(5-propan-2-ylsulfonylpentyl)pyridine

C13H19ClN2O4S — CID 54090873

IUPAC6-chloro-3-nitro-2-(5-propan-2-ylsulfonylpentyl)pyridine
SMILESCC(C)S(=O)(=O)CCCCCc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O4S/c1-10(2)21(19,20)9-5-3-4-6-11-12(16(17)18)7-8-13(14)15-11/h7-8,10H,3-6,9H2,1-2H3
InChIKeyMTTJAWYRSLORIQ-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.18
Rot. Bonds8

About 6-chloro-3-nitro-2-(5-propan-2-ylsulfonylpentyl)pyridine

6-chloro-3-nitro-2-(5-propan-2-ylsulfonylpentyl)pyridine (PubChem CID 54090873) has the molecular formula C13H19ClN2O4S and a molecular weight of 334.83 g/mol. Its IUPAC name is 6-chloro-3-nitro-2-(5-propan-2-ylsulfonylpentyl)pyridine.

Molecular Properties

Compound Name6-chloro-3-nitro-2-(5-propan-2-ylsulfonylpentyl)pyridine
PubChem CID54090873
Molecular FormulaC13H19ClN2O4S
Molecular Weight334.83 g/mol
Exact Mass334.08
IUPAC Name6-chloro-3-nitro-2-(5-propan-2-ylsulfonylpentyl)pyridine
SMILESCC(C)S(=O)(=O)CCCCCc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O4S/c1-10(2)21(19,20)9-5-3-4-6-11-12(16(17)18)7-8-13(14)15-11/h7-8,10H,3-6,9H2,1-2H3
InChIKeyMTTJAWYRSLORIQ-UHFFFAOYSA-N
XLogP3.18
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-chloro-3-nitro-2-propylpyridine
CID 20822926
N-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine
CID 115505475
6-chloro-3-nitro-2-propan-2-ylpyridine
CID 79079026
6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine
CID 107751113
N-(6-chloro-3-nitro-2-pyridinyl)ethanesulfonamide
CID 104821414
N-(6-chloro-3-nitro-2-pyridinyl)-2-methylsulfonylethanesulfonamide
CID 104821425
6-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 104829509
1-[(6-chloro-3-nitro-2-pyridinyl)-methylamino]propan-2-ol
CID 62337373
6-chloro-N-(5-methylhexyl)-3-nitropyridin-2-amine
CID 115326770
2-[(6-chloro-3-nitro-2-pyridinyl)amino]propan-1-ol
CID 43500336
6-chloro-2-iodo-3-nitropyridine
CID 130882718
6-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-nitropyridine
CID 104561286

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-nitro-2-(5-propan-2-ylsulfonylpentyl)pyridine?
The IUPAC name of 6-chloro-3-nitro-2-(5-propan-2-ylsulfonylpentyl)pyridine (CID 54090873) is 6-chloro-3-nitro-2-(5-propan-2-ylsulfonylpentyl)pyridine.
What is the SMILES notation for 6-chloro-3-nitro-2-(5-propan-2-ylsulfonylpentyl)pyridine?
The canonical SMILES for 6-chloro-3-nitro-2-(5-propan-2-ylsulfonylpentyl)pyridine is CC(C)S(=O)(=O)CCCCCc1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-3-nitro-2-(5-propan-2-ylsulfonylpentyl)pyridine?
The InChIKey is MTTJAWYRSLORIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O4S/c1-10(2)21(19,20)9-5-3-4-6-11-12(16(17)18)7-8-13(14)15-11/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 6-chloro-3-nitro-2-(5-propan-2-ylsulfonylpentyl)pyridine?
6-chloro-3-nitro-2-(5-propan-2-ylsulfonylpentyl)pyridine has a molecular weight of 334.83 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-nitro-2-(5-propan-2-ylsulfonylpentyl)pyridine is sourced from PubChem (CID 54090873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).