2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline

C12H15ClN2O2S — CID 54980911

IUPAC2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline
SMILESNc1cc(Cl)ccc1S(=O)(=O)N1CC2CCC1C2
InChIInChI=1S/C12H15ClN2O2S/c13-9-2-4-12(11(14)6-9)18(16,17)15-7-8-1-3-10(15)5-8/h2,4,6,8,10H,1,3,5,7,14H2
InChIKeyXRLFTPJGRGZJLR-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.10
Rot. Bonds2

About 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline

2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline (PubChem CID 54980911) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline.

Molecular Properties

Compound Name2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline
PubChem CID54980911
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline
SMILESNc1cc(Cl)ccc1S(=O)(=O)N1CC2CCC1C2
InChIInChI=1S/C12H15ClN2O2S/c13-9-2-4-12(11(14)6-9)18(16,17)15-7-8-1-3-10(15)5-8/h2,4,6,8,10H,1,3,5,7,14H2
InChIKeyXRLFTPJGRGZJLR-UHFFFAOYSA-N
XLogP2.10
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline?
The IUPAC name of 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline (CID 54980911) is 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline.
What is the SMILES notation for 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline?
The canonical SMILES for 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline is Nc1cc(Cl)ccc1S(=O)(=O)N1CC2CCC1C2.
What is the InChIKey of 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline?
The InChIKey is XRLFTPJGRGZJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c13-9-2-4-12(11(14)6-9)18(16,17)15-7-8-1-3-10(15)5-8/h2,4,6,8,10H,1,3,5,7,14H2.
What are the key properties of 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline?
2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline has a molecular weight of 286.78 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline is sourced from PubChem (CID 54980911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).