1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine

C13H16BrClFNO3S — CID 102969073

IUPAC1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine
SMILESCOC1CCCN(S(=O)(=O)c2cc(Br)cc(CCl)c2F)C1
InChIInChI=1S/C13H16BrClFNO3S/c1-20-11-3-2-4-17(8-11)21(18,19)12-6-10(14)5-9(7-15)13(12)16/h5-6,11H,2-4,7-8H2,1H3
InChIKeyWPQNTFDZCUWRNC-UHFFFAOYSA-N
MW400.70 g/mol
LogP3.13
Rot. Bonds4

About 1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine

1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine (PubChem CID 102969073) has the molecular formula C13H16BrClFNO3S and a molecular weight of 400.70 g/mol. Its IUPAC name is 1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine.

Molecular Properties

Compound Name1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine
PubChem CID102969073
Molecular FormulaC13H16BrClFNO3S
Molecular Weight400.70 g/mol
Exact Mass398.97
IUPAC Name1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine
SMILESCOC1CCCN(S(=O)(=O)c2cc(Br)cc(CCl)c2F)C1
InChIInChI=1S/C13H16BrClFNO3S/c1-20-11-3-2-4-17(8-11)21(18,19)12-6-10(14)5-9(7-15)13(12)16/h5-6,11H,2-4,7-8H2,1H3
InChIKeyWPQNTFDZCUWRNC-UHFFFAOYSA-N
XLogP3.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.70
LogP ≤ 53.13
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-methoxypiperidine
CID 102969102
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3-methoxypiperidine
CID 102969093
(2S,6R)-4-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-2,6-dimethylmorpholine
CID 104961543
2-bromo-4-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylaniline
CID 102955323
1-[2,5-dichloro-3-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine
CID 103541205
1-[2-bromo-4-(chloromethyl)phenyl]sulfonyl-3-methoxypyrrolidine
CID 103541208
2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline
CID 102955319
[2-chloro-3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonylphenyl]methanamine
CID 102971844
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methoxypiperidine
CID 103697564
1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine
CID 103541203
1-[[5-(chloromethyl)-1H-pyrrol-3-yl]sulfonyl]-3-methoxypiperidine
CID 102969072
[3-fluoro-5-(3-methoxypiperidin-1-yl)sulfonyl-4-methylphenyl]methanamine
CID 102971771

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine?
The IUPAC name of 1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine (CID 102969073) is 1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine.
What is the SMILES notation for 1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine?
The canonical SMILES for 1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine is COC1CCCN(S(=O)(=O)c2cc(Br)cc(CCl)c2F)C1.
What is the InChIKey of 1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine?
The InChIKey is WPQNTFDZCUWRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO3S/c1-20-11-3-2-4-17(8-11)21(18,19)12-6-10(14)5-9(7-15)13(12)16/h5-6,11H,2-4,7-8H2,1H3.
What are the key properties of 1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine?
1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine has a molecular weight of 400.70 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-3-methoxypiperidine is sourced from PubChem (CID 102969073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).