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

C12H9ClN2O4S — CID 118230894

IUPAC2-(4-chloro-3-methylphenyl)sulfonyl-5-nitropyridine
SMILESCc1cc(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)ccc1Cl
InChIInChI=1S/C12H9ClN2O4S/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
InChIKeyRQMUXPIMZFGGTL-UHFFFAOYSA-N
MW312.73 g/mol
LogP2.78
Rot. Bonds3

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

2-(4-chloro-3-methylphenyl)sulfonyl-5-nitropyridine (PubChem CID 118230894) has the molecular formula C12H9ClN2O4S and a molecular weight of 312.73 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)sulfonyl-5-nitropyridine.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)sulfonyl-5-nitropyridine
PubChem CID118230894
Molecular FormulaC12H9ClN2O4S
Molecular Weight312.73 g/mol
Exact Mass312.00
IUPAC Name2-(4-chloro-3-methylphenyl)sulfonyl-5-nitropyridine
SMILESCc1cc(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)ccc1Cl
InChIInChI=1S/C12H9ClN2O4S/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
InChIKeyRQMUXPIMZFGGTL-UHFFFAOYSA-N
XLogP2.78
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 52.78
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-(2,4-dichloro-5-methylphenyl)sulfonyl-5-nitropyridine
CID 2799605
2-(benzenesulfonyl)-5-nitropyridine
CID 1477595
1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
5-nitro-2-propan-2-ylsulfonylpyridine
CID 23537091
2-(4-chloro-3-methylphenoxy)-N-(5-nitro-2-pyridinyl)acetamide
CID 4047149
1,2-dichloro-4-(3-nitrophenyl)sulfonylbenzene
CID 154259440
1-chloro-4-(chloromethylsulfonyl)-2-methylbenzene
CID 117036669
ethane;2-methyl-5-nitropyridine
CID 123657002
N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 90190180
[1-[(5-nitro-2-pyridinyl)sulfonyl]piperidin-4-yl]methanamine
CID 71644894
1-(3,4-dichlorophenyl)-2-(5-nitro-2-pyridinyl)propan-2-amine
CID 70086432
(3S)-3-methyl-1-[(5-nitro-2-pyridinyl)sulfonyl]piperazine
CID 97163318

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenyl)sulfonyl-5-nitropyridine?
The IUPAC name of 2-(4-chloro-3-methylphenyl)sulfonyl-5-nitropyridine (CID 118230894) is 2-(4-chloro-3-methylphenyl)sulfonyl-5-nitropyridine.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)sulfonyl-5-nitropyridine?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)sulfonyl-5-nitropyridine is Cc1cc(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)sulfonyl-5-nitropyridine?
The InChIKey is RQMUXPIMZFGGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4S/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-chloro-3-methylphenyl)sulfonyl-5-nitropyridine?
2-(4-chloro-3-methylphenyl)sulfonyl-5-nitropyridine has a molecular weight of 312.73 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)sulfonyl-5-nitropyridine is sourced from PubChem (CID 118230894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).