2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine

C13H18ClNO2S — CID 117464516

IUPAC2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine
SMILESCS(=O)(=O)c1ccc(Cl)cc1CC1CCCCN1
InChIInChI=1S/C13H18ClNO2S/c1-18(16,17)13-6-5-11(14)8-10(13)9-12-4-2-3-7-15-12/h5-6,8,12,15H,2-4,7,9H2,1H3
InChIKeyAHMPEKYPRLHQEL-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.43
Rot. Bonds3

About 2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine

2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine (PubChem CID 117464516) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine.

Molecular Properties

Compound Name2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine
PubChem CID117464516
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine
SMILESCS(=O)(=O)c1ccc(Cl)cc1CC1CCCCN1
InChIInChI=1S/C13H18ClNO2S/c1-18(16,17)13-6-5-11(14)8-10(13)9-12-4-2-3-7-15-12/h5-6,8,12,15H,2-4,7,9H2,1H3
InChIKeyAHMPEKYPRLHQEL-UHFFFAOYSA-N
XLogP2.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine
CID 117431316
2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine
CID 117422361
4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 117435690
2-[(2-methoxy-3-methylsulfonylphenyl)methyl]piperidine
CID 117455719
2-[(2,3-difluoro-5-methylsulfonylphenyl)methyl]piperidine
CID 117467481
2-[(5-chloro-2-cyclobutyloxyphenyl)methyl]pyrrolidine
CID 117418732
4-chloro-2-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 55084488
2-[(3-chlorophenyl)methyl]azepane
CID 5094056
4-chloro-N,2-dimethyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607116
3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol
CID 117463664
2-[(3-methoxy-2-methylsulfonylphenyl)methyl]piperidine
CID 117455721
2-[(5-bromo-2-fluoro-4-methylphenyl)methyl]piperidine
CID 117461292

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine?
The IUPAC name of 2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine (CID 117464516) is 2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine.
What is the SMILES notation for 2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine?
The canonical SMILES for 2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine is CS(=O)(=O)c1ccc(Cl)cc1CC1CCCCN1.
What is the InChIKey of 2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine?
The InChIKey is AHMPEKYPRLHQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-18(16,17)13-6-5-11(14)8-10(13)9-12-4-2-3-7-15-12/h5-6,8,12,15H,2-4,7,9H2,1H3.
What are the key properties of 2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine?
2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine has a molecular weight of 287.81 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine is sourced from PubChem (CID 117464516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).