5-(chloromethyl)-2-(4-methylsulfonylphenyl)pyridine

C13H12ClNO2S — CID 146419326

IUPAC5-(chloromethyl)-2-(4-methylsulfonylphenyl)pyridine
SMILESCS(=O)(=O)c1ccc(-c2ccc(CCl)cn2)cc1
InChIInChI=1S/C13H12ClNO2S/c1-18(16,17)12-5-3-11(4-6-12)13-7-2-10(8-14)9-15-13/h2-7,9H,8H2,1H3
InChIKeyBKDKDRKWXJYPHQ-UHFFFAOYSA-N
MW281.76 g/mol
LogP2.89
Rot. Bonds3

About 5-(chloromethyl)-2-(4-methylsulfonylphenyl)pyridine

5-(chloromethyl)-2-(4-methylsulfonylphenyl)pyridine (PubChem CID 146419326) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(4-methylsulfonylphenyl)pyridine.

Molecular Properties

Compound Name5-(chloromethyl)-2-(4-methylsulfonylphenyl)pyridine
PubChem CID146419326
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name5-(chloromethyl)-2-(4-methylsulfonylphenyl)pyridine
SMILESCS(=O)(=O)c1ccc(-c2ccc(CCl)cn2)cc1
InChIInChI=1S/C13H12ClNO2S/c1-18(16,17)12-5-3-11(4-6-12)13-7-2-10(8-14)9-15-13/h2-7,9H,8H2,1H3
InChIKeyBKDKDRKWXJYPHQ-UHFFFAOYSA-N
XLogP2.89
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]cyclopropanamine
CID 175646911
6-(4-methylsulfonylphenyl)pyridine-3-carbaldehyde
CID 57353945
5-(chloromethyl)-2-(4-methoxyphenyl)pyridine
CID 2763864
dichloromethane;1-methyl-4-methylsulfonylbenzene
CID 175095378
4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate
CID 154149092
tert-butyl 4-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methylamino]piperidine-1-carboxylate
CID 25101393
(1-methylcyclopropyl)methyl 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
CID 25101835
1-ethyl-4-methylsulfonylbenzene
CID 143759723
(4-methoxyphenyl) 4-[methyl-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]amino]piperidine-1-carboxylate
CID 25101690
1-[(4-chlorophenyl)methyl]-6-(4-methylsulfonylphenyl)pyrrolo[2,3-b]pyridine
CID 11646937
2,5-bis(4-ethylphenyl)pyridine
CID 101383412
2-chloro-5-methyl-3-(4-methylsulfonylphenyl)pyridine
CID 15380940

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(4-methylsulfonylphenyl)pyridine?
The IUPAC name of 5-(chloromethyl)-2-(4-methylsulfonylphenyl)pyridine (CID 146419326) is 5-(chloromethyl)-2-(4-methylsulfonylphenyl)pyridine.
What is the SMILES notation for 5-(chloromethyl)-2-(4-methylsulfonylphenyl)pyridine?
The canonical SMILES for 5-(chloromethyl)-2-(4-methylsulfonylphenyl)pyridine is CS(=O)(=O)c1ccc(-c2ccc(CCl)cn2)cc1.
What is the InChIKey of 5-(chloromethyl)-2-(4-methylsulfonylphenyl)pyridine?
The InChIKey is BKDKDRKWXJYPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-18(16,17)12-5-3-11(4-6-12)13-7-2-10(8-14)9-15-13/h2-7,9H,8H2,1H3.
What are the key properties of 5-(chloromethyl)-2-(4-methylsulfonylphenyl)pyridine?
5-(chloromethyl)-2-(4-methylsulfonylphenyl)pyridine has a molecular weight of 281.76 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(4-methylsulfonylphenyl)pyridine is sourced from PubChem (CID 146419326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).