2-(chloromethyl)-4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6-methylmorpholine

C14H19ClFNO3S — CID 107329426

IUPAC2-(chloromethyl)-4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6-methylmorpholine
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N1CC(C)OC(CCl)C1
InChIInChI=1S/C14H19ClFNO3S/c1-9-4-12(16)5-10(2)14(9)21(18,19)17-7-11(3)20-13(6-15)8-17/h4-5,11,13H,6-8H2,1-3H3
InChIKeyNGLSVBCNWIPEMZ-UHFFFAOYSA-N
MW335.83 g/mol
LogP2.46
Rot. Bonds3

About 2-(chloromethyl)-4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6-methylmorpholine

2-(chloromethyl)-4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6-methylmorpholine (PubChem CID 107329426) has the molecular formula C14H19ClFNO3S and a molecular weight of 335.83 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6-methylmorpholine.

Molecular Properties

Compound Name2-(chloromethyl)-4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6-methylmorpholine
PubChem CID107329426
Molecular FormulaC14H19ClFNO3S
Molecular Weight335.83 g/mol
Exact Mass335.08
IUPAC Name2-(chloromethyl)-4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6-methylmorpholine
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N1CC(C)OC(CCl)C1
InChIInChI=1S/C14H19ClFNO3S/c1-9-4-12(16)5-10(2)14(9)21(18,19)17-7-11(3)20-13(6-15)8-17/h4-5,11,13H,6-8H2,1-3H3
InChIKeyNGLSVBCNWIPEMZ-UHFFFAOYSA-N
XLogP2.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 52.46
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

2-(chloromethyl)-4-(3,4-dimethylphenyl)sulfonyl-6-methylmorpholine
CID 102938072
[4-(2,6-difluorophenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102934845
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 107328373
2-(chloromethyl)-4-(1H-imidazol-5-ylsulfonyl)-6-methylmorpholine
CID 102938022
[4-(4-fluoro-2,6-dimethylphenyl)sulfonylmorpholin-2-yl]methanamine;hydrochloride
CID 120712882
4-(5-fluoro-2-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 46452449
1-ethyl-4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-2-methylpiperazine
CID 107327150
2-(chloromethyl)-6-methyl-4-(2-methylsulfonylethylsulfonyl)morpholine
CID 102938066
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106094
[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidin-4-yl]methanol
CID 107326673
[4-(2-amino-4,5-dimethylphenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102931863
4-ethoxy-1-(4-fluoro-2,6-dimethylphenyl)sulfonylpiperidine
CID 107326940

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6-methylmorpholine?
The IUPAC name of 2-(chloromethyl)-4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6-methylmorpholine (CID 107329426) is 2-(chloromethyl)-4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6-methylmorpholine.
What is the SMILES notation for 2-(chloromethyl)-4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6-methylmorpholine?
The canonical SMILES for 2-(chloromethyl)-4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6-methylmorpholine is Cc1cc(F)cc(C)c1S(=O)(=O)N1CC(C)OC(CCl)C1.
What is the InChIKey of 2-(chloromethyl)-4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6-methylmorpholine?
The InChIKey is NGLSVBCNWIPEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO3S/c1-9-4-12(16)5-10(2)14(9)21(18,19)17-7-11(3)20-13(6-15)8-17/h4-5,11,13H,6-8H2,1-3H3.
What are the key properties of 2-(chloromethyl)-4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6-methylmorpholine?
2-(chloromethyl)-4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6-methylmorpholine has a molecular weight of 335.83 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-6-methylmorpholine is sourced from PubChem (CID 107329426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).