1-(4-bromo-3-fluorophenyl)sulfonyl-4-ethoxypiperidine

C13H17BrFNO3S — CID 103697450

IUPAC1-(4-bromo-3-fluorophenyl)sulfonyl-4-ethoxypiperidine
SMILESCCOC1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C13H17BrFNO3S/c1-2-19-10-5-7-16(8-6-10)20(17,18)11-3-4-12(14)13(15)9-11/h3-4,9-10H,2,5-8H2,1H3
InChIKeyZABHISUOIWRXIY-UHFFFAOYSA-N
MW366.25 g/mol
LogP2.78
Rot. Bonds4

About 1-(4-bromo-3-fluorophenyl)sulfonyl-4-ethoxypiperidine

1-(4-bromo-3-fluorophenyl)sulfonyl-4-ethoxypiperidine (PubChem CID 103697450) has the molecular formula C13H17BrFNO3S and a molecular weight of 366.25 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)sulfonyl-4-ethoxypiperidine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)sulfonyl-4-ethoxypiperidine
PubChem CID103697450
Molecular FormulaC13H17BrFNO3S
Molecular Weight366.25 g/mol
Exact Mass365.01
IUPAC Name1-(4-bromo-3-fluorophenyl)sulfonyl-4-ethoxypiperidine
SMILESCCOC1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C13H17BrFNO3S/c1-2-19-10-5-7-16(8-6-10)20(17,18)11-3-4-12(14)13(15)9-11/h3-4,9-10H,2,5-8H2,1H3
InChIKeyZABHISUOIWRXIY-UHFFFAOYSA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonyl-4-ethoxypiperidine?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonyl-4-ethoxypiperidine (CID 103697450) is 1-(4-bromo-3-fluorophenyl)sulfonyl-4-ethoxypiperidine.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)sulfonyl-4-ethoxypiperidine?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)sulfonyl-4-ethoxypiperidine is CCOC1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)CC1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)sulfonyl-4-ethoxypiperidine?
The InChIKey is ZABHISUOIWRXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3S/c1-2-19-10-5-7-16(8-6-10)20(17,18)11-3-4-12(14)13(15)9-11/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)sulfonyl-4-ethoxypiperidine?
1-(4-bromo-3-fluorophenyl)sulfonyl-4-ethoxypiperidine has a molecular weight of 366.25 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)sulfonyl-4-ethoxypiperidine is sourced from PubChem (CID 103697450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).