1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-2,3,5-trimethylpiperidine

C15H21ClFNO2S — CID 102920193

IUPAC1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-2,3,5-trimethylpiperidine
SMILESCC1CC(C)C(C)N(S(=O)(=O)c2cc(F)ccc2CCl)C1
InChIInChI=1S/C15H21ClFNO2S/c1-10-6-11(2)12(3)18(9-10)21(19,20)15-7-14(17)5-4-13(15)8-16/h4-5,7,10-12H,6,8-9H2,1-3H3
InChIKeyTXWIDTQYKKXESY-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.62
Rot. Bonds3

About 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-2,3,5-trimethylpiperidine

1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-2,3,5-trimethylpiperidine (PubChem CID 102920193) has the molecular formula C15H21ClFNO2S and a molecular weight of 333.86 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-2,3,5-trimethylpiperidine.

Molecular Properties

Compound Name1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-2,3,5-trimethylpiperidine
PubChem CID102920193
Molecular FormulaC15H21ClFNO2S
Molecular Weight333.86 g/mol
Exact Mass333.10
IUPAC Name1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-2,3,5-trimethylpiperidine
SMILESCC1CC(C)C(C)N(S(=O)(=O)c2cc(F)ccc2CCl)C1
InChIInChI=1S/C15H21ClFNO2S/c1-10-6-11(2)12(3)18(9-10)21(19,20)15-7-14(17)5-4-13(15)8-16/h4-5,7,10-12H,6,8-9H2,1-3H3
InChIKeyTXWIDTQYKKXESY-UHFFFAOYSA-N
XLogP3.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.62
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

1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methylpyrrolidine
CID 102920059
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 107327541
[2-chloro-4-(2,3,5-trimethylpiperidin-1-yl)sulfonylphenyl]methanol
CID 107090902
[2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 114592907
1-(4-bromo-2-chlorophenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 114594707
2-fluoro-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline
CID 114591895
1-(4-bromo-3-fluorophenyl)sulfonyl-2,3,5-trimethylpiperidine
CID 107650396
[3-methyl-4-(2,3,5-trimethylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 106997178
2,5-dimethyl-3-(2,3,5-trimethylpiperidin-1-yl)sulfonylaniline
CID 114591939
[3-(2,3,5-trimethylpiperidin-1-yl)sulfonylthiophen-2-yl]methanol
CID 114597646
[2-methyl-5-(2,3,5-trimethylpiperidin-1-yl)sulfonylphenyl]methanol
CID 114597642
[5-methyl-4-(2,3,5-trimethylpiperidin-1-yl)sulfonylfuran-2-yl]methanamine
CID 114597738

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-2,3,5-trimethylpiperidine?
The IUPAC name of 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-2,3,5-trimethylpiperidine (CID 102920193) is 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-2,3,5-trimethylpiperidine.
What is the SMILES notation for 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-2,3,5-trimethylpiperidine?
The canonical SMILES for 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-2,3,5-trimethylpiperidine is CC1CC(C)C(C)N(S(=O)(=O)c2cc(F)ccc2CCl)C1.
What is the InChIKey of 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-2,3,5-trimethylpiperidine?
The InChIKey is TXWIDTQYKKXESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO2S/c1-10-6-11(2)12(3)18(9-10)21(19,20)15-7-14(17)5-4-13(15)8-16/h4-5,7,10-12H,6,8-9H2,1-3H3.
What are the key properties of 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-2,3,5-trimethylpiperidine?
1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-2,3,5-trimethylpiperidine has a molecular weight of 333.86 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-2,3,5-trimethylpiperidine is sourced from PubChem (CID 102920193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).