1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine

C13H17BrClFN2O2S — CID 120762879

IUPAC1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine
SMILESCC(N)C1CCCCN1S(=O)(=O)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C13H17BrClFN2O2S/c1-8(17)12-4-2-3-5-18(12)21(19,20)13-7-10(15)9(14)6-11(13)16/h6-8,12H,2-5,17H2,1H3
InChIKeyJHVROLHAIAWKAL-UHFFFAOYSA-N
MW399.71 g/mol
LogP3.13
Rot. Bonds3

About 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine

1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine (PubChem CID 120762879) has the molecular formula C13H17BrClFN2O2S and a molecular weight of 399.71 g/mol. Its IUPAC name is 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine
PubChem CID120762879
Molecular FormulaC13H17BrClFN2O2S
Molecular Weight399.71 g/mol
Exact Mass397.99
IUPAC Name1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine
SMILESCC(N)C1CCCCN1S(=O)(=O)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C13H17BrClFN2O2S/c1-8(17)12-4-2-3-5-18(12)21(19,20)13-7-10(15)9(14)6-11(13)16/h6-8,12H,2-5,17H2,1H3
InChIKeyJHVROLHAIAWKAL-UHFFFAOYSA-N
XLogP3.13
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.71
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine?
The IUPAC name of 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine (CID 120762879) is 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine.
What is the SMILES notation for 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine?
The canonical SMILES for 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine is CC(N)C1CCCCN1S(=O)(=O)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine?
The InChIKey is JHVROLHAIAWKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClFN2O2S/c1-8(17)12-4-2-3-5-18(12)21(19,20)13-7-10(15)9(14)6-11(13)16/h6-8,12H,2-5,17H2,1H3.
What are the key properties of 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine?
1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine has a molecular weight of 399.71 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-5-chloro-2-fluorophenyl)sulfonylpiperidin-2-yl]ethanamine is sourced from PubChem (CID 120762879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).