2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine

C12H9BrN2O4S — CID 1214500

IUPAC2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine
SMILESCc1cc(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)ccc1Br
InChIInChI=1S/C12H9BrN2O4S/c1-8-6-10(3-4-11(8)13)20(18,19)12-5-2-9(7-14-12)15(16)17/h2-7H,1H3
InChIKeyUQUGYQARDRNJPP-UHFFFAOYSA-N
MW357.19 g/mol
LogP2.89
Rot. Bonds3

About 2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine

2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine (PubChem CID 1214500) has the molecular formula C12H9BrN2O4S and a molecular weight of 357.19 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine
PubChem CID1214500
Molecular FormulaC12H9BrN2O4S
Molecular Weight357.19 g/mol
Exact Mass355.95
IUPAC Name2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine
SMILESCc1cc(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)ccc1Br
InChIInChI=1S/C12H9BrN2O4S/c1-8-6-10(3-4-11(8)13)20(18,19)12-5-2-9(7-14-12)15(16)17/h2-7H,1H3
InChIKeyUQUGYQARDRNJPP-UHFFFAOYSA-N
XLogP2.89
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 52.89
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

5-Nitro-2-{[3-(trifluoromethyl)phenyl]sulfonyl}pyridine
CID 901998
4-Methylphenyl 3-nitro-2-pyridinyl sulfone
CID 1491276
3-Nitro-2-pyridyl phenyl sulfone
CID 371687
4-Methylphenyl 5-nitro-2-pyridinyl sulfone
CID 1472329
5-Nitro-2-(phenylsulfonyl)pyridine
CID 1477595
2-((4-Bromophenyl)thio)-3-nitropyridine
CID 901288
2-[(4-Bromo-3-methylphenyl)sulfanyl]-5-nitropyridine
CID 901292
5-Nitro-2-[(2-methylphenyl)sulfanyl]pyridine
CID 902014
2-(3-Methylphenyl)sulfanyl-5-nitropyridine
CID 902015
Pyridine, 2-[[(3-bromophenyl)methyl]sulfonyl]-, 1-oxide
CID 501110
2-[1-(4-Nitrophenyl)ethanesulfonyl]-1-oxo-1lambda~5~-pyridine
CID 12857681
5-Nitro-2-p-tolylmercaptopyridine
CID 2800116

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine?
The IUPAC name of 2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine (CID 1214500) is 2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine is Cc1cc(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine?
The InChIKey is UQUGYQARDRNJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4S/c1-8-6-10(3-4-11(8)13)20(18,19)12-5-2-9(7-14-12)15(16)17/h2-7H,1H3.
What are the key properties of 2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine?
2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine has a molecular weight of 357.19 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)sulfonyl-5-nitropyridine is sourced from PubChem (CID 1214500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).