1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine

C14H19ClFNO3S — CID 81427396

IUPAC1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine
SMILESCOC1CCN(S(=O)(=O)c2cc(C)c(F)c(CCl)c2)CC1
InChIInChI=1S/C14H19ClFNO3S/c1-10-7-13(8-11(9-15)14(10)16)21(18,19)17-5-3-12(20-2)4-6-17/h7-8,12H,3-6,9H2,1-2H3
InChIKeyZNTZMMBZBBKBAI-UHFFFAOYSA-N
MW335.83 g/mol
LogP2.67
Rot. Bonds4

About 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine

1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine (PubChem CID 81427396) has the molecular formula C14H19ClFNO3S and a molecular weight of 335.83 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine.

Molecular Properties

Compound Name1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine
PubChem CID81427396
Molecular FormulaC14H19ClFNO3S
Molecular Weight335.83 g/mol
Exact Mass335.08
IUPAC Name1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine
SMILESCOC1CCN(S(=O)(=O)c2cc(C)c(F)c(CCl)c2)CC1
InChIInChI=1S/C14H19ClFNO3S/c1-10-7-13(8-11(9-15)14(10)16)21(18,19)17-5-3-12(20-2)4-6-17/h7-8,12H,3-6,9H2,1-2H3
InChIKeyZNTZMMBZBBKBAI-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine?
The IUPAC name of 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine (CID 81427396) is 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine.
What is the SMILES notation for 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine?
The canonical SMILES for 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine is COC1CCN(S(=O)(=O)c2cc(C)c(F)c(CCl)c2)CC1.
What is the InChIKey of 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine?
The InChIKey is ZNTZMMBZBBKBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO3S/c1-10-7-13(8-11(9-15)14(10)16)21(18,19)17-5-3-12(20-2)4-6-17/h7-8,12H,3-6,9H2,1-2H3.
What are the key properties of 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine?
1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine has a molecular weight of 335.83 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-4-fluoro-5-methylphenyl]sulfonyl-4-methoxypiperidine is sourced from PubChem (CID 81427396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).