8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine

C13H16ClFN2O2S — CID 61235169

IUPAC8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESNC1CC2CCC(C1)N2S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN2O2S/c14-12-7-11(3-4-13(12)15)20(18,19)17-9-1-2-10(17)6-8(16)5-9/h3-4,7-10H,1-2,5-6,16H2
InChIKeyNGFJIGTYZRDUER-UHFFFAOYSA-N
MW318.80 g/mol
LogP2.12
Rot. Bonds2

About 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine

8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 61235169) has the molecular formula C13H16ClFN2O2S and a molecular weight of 318.80 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID61235169
Molecular FormulaC13H16ClFN2O2S
Molecular Weight318.80 g/mol
Exact Mass318.06
IUPAC Name8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESNC1CC2CCC(C1)N2S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN2O2S/c14-12-7-11(3-4-13(12)15)20(18,19)17-9-1-2-10(17)6-8(16)5-9/h3-4,7-10H,1-2,5-6,16H2
InChIKeyNGFJIGTYZRDUER-UHFFFAOYSA-N
XLogP2.12
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine (CID 61235169) is 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine is NC1CC2CCC(C1)N2S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is NGFJIGTYZRDUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2S/c14-12-7-11(3-4-13(12)15)20(18,19)17-9-1-2-10(17)6-8(16)5-9/h3-4,7-10H,1-2,5-6,16H2.
What are the key properties of 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine?
8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 318.80 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 61235169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).