2-[3-(2-methyl-5-nitrophenyl)sulfonylpropyl]pyridine

C15H16N2O4S — CID 162727354

IUPAC2-[3-(2-methyl-5-nitrophenyl)sulfonylpropyl]pyridine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)CCCc1ccccn1
InChIInChI=1S/C15H16N2O4S/c1-12-7-8-14(17(18)19)11-15(12)22(20,21)10-4-6-13-5-2-3-9-16-13/h2-3,5,7-9,11H,4,6,10H2,1H3
InChIKeyLHIQJMQSULJZCE-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.70
Rot. Bonds6

About 2-[3-(2-methyl-5-nitrophenyl)sulfonylpropyl]pyridine

2-[3-(2-methyl-5-nitrophenyl)sulfonylpropyl]pyridine (PubChem CID 162727354) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[3-(2-methyl-5-nitrophenyl)sulfonylpropyl]pyridine.

Molecular Properties

Compound Name2-[3-(2-methyl-5-nitrophenyl)sulfonylpropyl]pyridine
PubChem CID162727354
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name2-[3-(2-methyl-5-nitrophenyl)sulfonylpropyl]pyridine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)CCCc1ccccn1
InChIInChI=1S/C15H16N2O4S/c1-12-7-8-14(17(18)19)11-15(12)22(20,21)10-4-6-13-5-2-3-9-16-13/h2-3,5,7-9,11H,4,6,10H2,1H3
InChIKeyLHIQJMQSULJZCE-UHFFFAOYSA-N
XLogP2.70
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-methyl-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 23104828
2-chloro-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 9282895
2-[methyl(2-pyridin-2-ylethyl)amino]-4-nitrobenzenesulfonamide
CID 133462710
3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 172813710
N-(2-methyl-5-nitrophenyl)-2-pyridin-2-ylacetamide
CID 110468231
N-ethyl-4-methyl-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 6736317
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
1-(4-nitrophenyl)-N-(2-pyridin-2-ylethyl)ethanamine
CID 43297299
[2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrophenyl]methanol
CID 28963656
2,4-dinitro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 71606096
2-(4-chloro-6-oxopyridazin-1-yl)-N-[4-methyl-3-(3-pyridin-2-ylpropylsulfonyl)phenyl]acetamide
CID 162727152
2-(3-chloro-2-methylpropyl)sulfonyl-1-methyl-4-nitrobenzene
CID 66106021

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methyl-5-nitrophenyl)sulfonylpropyl]pyridine?
The IUPAC name of 2-[3-(2-methyl-5-nitrophenyl)sulfonylpropyl]pyridine (CID 162727354) is 2-[3-(2-methyl-5-nitrophenyl)sulfonylpropyl]pyridine.
What is the SMILES notation for 2-[3-(2-methyl-5-nitrophenyl)sulfonylpropyl]pyridine?
The canonical SMILES for 2-[3-(2-methyl-5-nitrophenyl)sulfonylpropyl]pyridine is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)CCCc1ccccn1.
What is the InChIKey of 2-[3-(2-methyl-5-nitrophenyl)sulfonylpropyl]pyridine?
The InChIKey is LHIQJMQSULJZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-12-7-8-14(17(18)19)11-15(12)22(20,21)10-4-6-13-5-2-3-9-16-13/h2-3,5,7-9,11H,4,6,10H2,1H3.
What are the key properties of 2-[3-(2-methyl-5-nitrophenyl)sulfonylpropyl]pyridine?
2-[3-(2-methyl-5-nitrophenyl)sulfonylpropyl]pyridine has a molecular weight of 320.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methyl-5-nitrophenyl)sulfonylpropyl]pyridine is sourced from PubChem (CID 162727354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).