1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine

C13H16ClF2NO3S — CID 102969102

IUPAC1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine
SMILESCOC1CCCN(S(=O)(=O)c2ccc(F)c(CCl)c2F)C1
InChIInChI=1S/C13H16ClF2NO3S/c1-20-9-3-2-6-17(8-9)21(18,19)12-5-4-11(15)10(7-14)13(12)16/h4-5,9H,2-3,6-8H2,1H3
InChIKeyIEYBKBGIODZKPK-UHFFFAOYSA-N
MW339.79 g/mol
LogP2.50
Rot. Bonds4

About 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine

1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine (PubChem CID 102969102) has the molecular formula C13H16ClF2NO3S and a molecular weight of 339.79 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine.

Molecular Properties

Compound Name1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine
PubChem CID102969102
Molecular FormulaC13H16ClF2NO3S
Molecular Weight339.79 g/mol
Exact Mass339.05
IUPAC Name1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine
SMILESCOC1CCCN(S(=O)(=O)c2ccc(F)c(CCl)c2F)C1
InChIInChI=1S/C13H16ClF2NO3S/c1-20-9-3-2-6-17(8-9)21(18,19)12-5-4-11(15)10(7-14)13(12)16/h4-5,9H,2-3,6-8H2,1H3
InChIKeyIEYBKBGIODZKPK-UHFFFAOYSA-N
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 52.50
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

1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79184739
1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine
CID 102969073
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine
CID 102969093
1-[(4-chloro-2-fluorophenyl)methylsulfonyl]-3-methoxypiperidine
CID 131915808
3-methoxy-1-naphthalen-1-ylsulfonylpiperidine
CID 103740922
1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine
CID 103541208
1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine
CID 102969072
1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine
CID 103541203
[3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonyl-4-methylphenyl]methanamine
CID 102971771
2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline
CID 102955323
1-[2-chloro-4-(2-fluoro-4-methoxyphenyl)phenyl]sulfonyl-3-methoxypiperidine
CID 171913218
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methoxypiperidine
CID 103697564

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine?
The IUPAC name of 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine (CID 102969102) is 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine.
What is the SMILES notation for 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine?
The canonical SMILES for 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine is COC1CCCN(S(=O)(=O)c2ccc(F)c(CCl)c2F)C1.
What is the InChIKey of 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine?
The InChIKey is IEYBKBGIODZKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO3S/c1-20-9-3-2-6-17(8-9)21(18,19)12-5-4-11(15)10(7-14)13(12)16/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine?
1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine has a molecular weight of 339.79 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-2,4-difluorophenyl]sulfonyl-3-methoxypiperidine is sourced from PubChem (CID 102969102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).