4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-propylaniline

C15H22N2O2S — CID 62158432

IUPAC4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-propylaniline
SMILESCCCNc1ccc(S(=O)(=O)N2CC3CCC2C3)cc1
InChIInChI=1S/C15H22N2O2S/c1-2-9-16-13-4-7-15(8-5-13)20(18,19)17-11-12-3-6-14(17)10-12/h4-5,7-8,12,14,16H,2-3,6,9-11H2,1H3
InChIKeyBATAWPKFYKYWEK-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.68
Rot. Bonds5

About 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-propylaniline

4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-propylaniline (PubChem CID 62158432) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-propylaniline.

Molecular Properties

Compound Name4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-propylaniline
PubChem CID62158432
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-propylaniline
SMILESCCCNc1ccc(S(=O)(=O)N2CC3CCC2C3)cc1
InChIInChI=1S/C15H22N2O2S/c1-2-9-16-13-4-7-15(8-5-13)20(18,19)17-11-12-3-6-14(17)10-12/h4-5,7-8,12,14,16H,2-3,6,9-11H2,1H3
InChIKeyBATAWPKFYKYWEK-UHFFFAOYSA-N
XLogP2.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-propylaniline?
The IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-propylaniline (CID 62158432) is 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-propylaniline.
What is the SMILES notation for 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-propylaniline?
The canonical SMILES for 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-propylaniline is CCCNc1ccc(S(=O)(=O)N2CC3CCC2C3)cc1.
What is the InChIKey of 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-propylaniline?
The InChIKey is BATAWPKFYKYWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-9-16-13-4-7-15(8-5-13)20(18,19)17-11-12-3-6-14(17)10-12/h4-5,7-8,12,14,16H,2-3,6,9-11H2,1H3.
What are the key properties of 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-propylaniline?
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-propylaniline has a molecular weight of 294.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-N-propylaniline is sourced from PubChem (CID 62158432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).