3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

C17H26N2O2S — CID 119989478

IUPAC3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)13-4-8-16(9-5-13)22(20,21)19-11-10-14-6-7-15(12-19)18-14/h4-5,8-9,14-15,18H,6-7,10-12H2,1-3H3
InChIKeyFPDHPXQCPPLRDG-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.50
Rot. Bonds2

About 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane

3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 119989478) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID119989478
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C17H26N2O2S/c1-17(2,3)13-4-8-16(9-5-13)22(20,21)19-11-10-14-6-7-15(12-19)18-14/h4-5,8-9,14-15,18H,6-7,10-12H2,1-3H3
InChIKeyFPDHPXQCPPLRDG-UHFFFAOYSA-N
XLogP2.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane (CID 119989478) is 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is CC(C)(C)c1ccc(S(=O)(=O)N2CCC3CCC(C2)N3)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is FPDHPXQCPPLRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-17(2,3)13-4-8-16(9-5-13)22(20,21)19-11-10-14-6-7-15(12-19)18-14/h4-5,8-9,14-15,18H,6-7,10-12H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane?
3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 322.47 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 119989478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).