8-(2,4-dichloro-3-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine

C13H15Cl2FN2O2S — CID 103088911

IUPAC8-(2,4-dichloro-3-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESNC1CC2CCC(C1)N2S(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C13H15Cl2FN2O2S/c14-10-3-4-11(12(15)13(10)16)21(19,20)18-8-1-2-9(18)6-7(17)5-8/h3-4,7-9H,1-2,5-6,17H2
InChIKeyCAMSBPCUBKHZMA-UHFFFAOYSA-N
MW353.25 g/mol
LogP2.78
Rot. Bonds2

About 8-(2,4-dichloro-3-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine

8-(2,4-dichloro-3-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 103088911) has the molecular formula C13H15Cl2FN2O2S and a molecular weight of 353.25 g/mol. Its IUPAC name is 8-(2,4-dichloro-3-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-(2,4-dichloro-3-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID103088911
Molecular FormulaC13H15Cl2FN2O2S
Molecular Weight353.25 g/mol
Exact Mass352.02
IUPAC Name8-(2,4-dichloro-3-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESNC1CC2CCC(C1)N2S(=O)(=O)c1ccc(Cl)c(F)c1Cl
InChIInChI=1S/C13H15Cl2FN2O2S/c14-10-3-4-11(12(15)13(10)16)21(19,20)18-8-1-2-9(18)6-7(17)5-8/h3-4,7-9H,1-2,5-6,17H2
InChIKeyCAMSBPCUBKHZMA-UHFFFAOYSA-N
XLogP2.78
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dichloro-3-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-(2,4-dichloro-3-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine (CID 103088911) is 8-(2,4-dichloro-3-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-(2,4-dichloro-3-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-(2,4-dichloro-3-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine is NC1CC2CCC(C1)N2S(=O)(=O)c1ccc(Cl)c(F)c1Cl.
What is the InChIKey of 8-(2,4-dichloro-3-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is CAMSBPCUBKHZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FN2O2S/c14-10-3-4-11(12(15)13(10)16)21(19,20)18-8-1-2-9(18)6-7(17)5-8/h3-4,7-9H,1-2,5-6,17H2.
What are the key properties of 8-(2,4-dichloro-3-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
8-(2,4-dichloro-3-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 353.25 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dichloro-3-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 103088911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).