2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine

C15H22ClNO2S — CID 63397489

IUPAC2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCCC2CCCl)c1
InChIInChI=1S/C15H22ClNO2S/c1-12-6-7-13(2)15(11-12)20(18,19)17-10-4-3-5-14(17)8-9-16/h6-7,11,14H,3-5,8-10H2,1-2H3
InChIKeyNLUVKVWTCRKTJG-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.48
Rot. Bonds4

About 2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine

2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine (PubChem CID 63397489) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine
PubChem CID63397489
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Name2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCCC2CCCl)c1
InChIInChI=1S/C15H22ClNO2S/c1-12-6-7-13(2)15(11-12)20(18,19)17-10-4-3-5-14(17)8-9-16/h6-7,11,14H,3-5,8-10H2,1-2H3
InChIKeyNLUVKVWTCRKTJG-UHFFFAOYSA-N
XLogP3.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine
CID 63397490
2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane
CID 116639743
N'-[2-[(2S)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N-propyloxamide
CID 7280594
2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane
CID 116639765
N-[2-[1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(2-methylpropyl)oxamide
CID 18574595
(2S)-2-(4-chlorophenyl)-1-(2,5-dimethylphenyl)sulfonylazepane
CID 95079074
(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 40516561
2-(2-chloroethyl)-1-(2,4-difluorophenyl)sulfonylpiperidine
CID 63397673
N'-(2-chlorophenyl)-N-[2-[(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41196854
1-(2,5-dimethylphenyl)sulfonyl-2-(5-methylthiophen-2-yl)azepane
CID 53096178
2-[1-(2-chloro-4-methylphenyl)sulfonylpiperidin-2-yl]ethanol
CID 60958145
1-(2,5-dimethylphenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 50747098

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine?
The IUPAC name of 2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine (CID 63397489) is 2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine.
What is the SMILES notation for 2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine?
The canonical SMILES for 2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine is Cc1ccc(C)c(S(=O)(=O)N2CCCCC2CCCl)c1.
What is the InChIKey of 2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine?
The InChIKey is NLUVKVWTCRKTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-12-6-7-13(2)15(11-12)20(18,19)17-10-4-3-5-14(17)8-9-16/h6-7,11,14H,3-5,8-10H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine?
2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine has a molecular weight of 315.87 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine is sourced from PubChem (CID 63397489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).