1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methoxy-3-methylpiperidine

C14H19ClFNO3S — CID 107396132

IUPAC1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methoxy-3-methylpiperidine
SMILESCOC1(C)CCCN(S(=O)(=O)c2cc(F)ccc2CCl)C1
InChIInChI=1S/C14H19ClFNO3S/c1-14(20-2)6-3-7-17(10-14)21(18,19)13-8-12(16)5-4-11(13)9-15/h4-5,8H,3,6-7,9-10H2,1-2H3
InChIKeyDFGMRZLXDIYTOW-UHFFFAOYSA-N
MW335.83 g/mol
LogP2.75
Rot. Bonds4

About 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methoxy-3-methylpiperidine

1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methoxy-3-methylpiperidine (PubChem CID 107396132) has the molecular formula C14H19ClFNO3S and a molecular weight of 335.83 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methoxy-3-methylpiperidine.

Molecular Properties

Compound Name1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methoxy-3-methylpiperidine
PubChem CID107396132
Molecular FormulaC14H19ClFNO3S
Molecular Weight335.83 g/mol
Exact Mass335.08
IUPAC Name1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methoxy-3-methylpiperidine
SMILESCOC1(C)CCCN(S(=O)(=O)c2cc(F)ccc2CCl)C1
InChIInChI=1S/C14H19ClFNO3S/c1-14(20-2)6-3-7-17(10-14)21(18,19)13-8-12(16)5-4-11(13)9-15/h4-5,8H,3,6-7,9-10H2,1-2H3
InChIKeyDFGMRZLXDIYTOW-UHFFFAOYSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 52.75
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

(3S,5R)-5-chloro-3-methoxy-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 135055772
1-(5-Fluoro-2-methylphenyl)sulfonylpiperidin-3-ol
CID 3281274
4-Chloro-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine
CID 28347326
4-(Chloromethyl)-1-(4-fluoro-3-methylphenyl)sulfonylpiperidine
CID 28347548
4-(Chloromethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidine
CID 28347549
4-(4-Fluoro-2-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 43047607
1-(4-Fluoro-2-methylphenyl)sulfonylpiperidin-3-ol
CID 43502937
4-(5-Fluoro-2-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 46452449
4-(5-Fluoro-2-methylphenyl)sulfonyl-2-methylmorpholine
CID 46452504
4-(4-Fluoro-2-methylphenyl)sulfonyl-2-methylmorpholine
CID 46457753
1-(4-Fluoro-2-methylphenyl)sulfonyl-4-methoxypiperidine
CID 47149117
2,2-Dimethyl-4-[2-(trifluoromethyl)phenyl]sulfonylmorpholine
CID 51079509

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methoxy-3-methylpiperidine?
The IUPAC name of 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methoxy-3-methylpiperidine (CID 107396132) is 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methoxy-3-methylpiperidine.
What is the SMILES notation for 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methoxy-3-methylpiperidine?
The canonical SMILES for 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methoxy-3-methylpiperidine is COC1(C)CCCN(S(=O)(=O)c2cc(F)ccc2CCl)C1.
What is the InChIKey of 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methoxy-3-methylpiperidine?
The InChIKey is DFGMRZLXDIYTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO3S/c1-14(20-2)6-3-7-17(10-14)21(18,19)13-8-12(16)5-4-11(13)9-15/h4-5,8H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methoxy-3-methylpiperidine?
1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methoxy-3-methylpiperidine has a molecular weight of 335.83 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-5-fluorophenyl]sulfonyl-3-methoxy-3-methylpiperidine is sourced from PubChem (CID 107396132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).