2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-cyano-N-ethylbenzenesulfonamide

C24H26N4O4S — CID 11655692

IUPAC2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-cyano-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C#N)cc1N1CC2CN(Cc3coc4ccccc34)CC(C1)O2
InChIInChI=1S/C24H26N4O4S/c1-2-26-33(29,30)24-8-7-17(10-25)9-22(24)28-14-19-12-27(13-20(15-28)32-19)11-18-16-31-23-6-4-3-5-21(18)23/h3-9,16,19-20,26H,2,11-15H2,1H3
InChIKeyCWELSJRKVWXERT-UHFFFAOYSA-N
MW466.56 g/mol
LogP2.69
Rot. Bonds6

About 2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-cyano-N-ethylbenzenesulfonamide

2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-cyano-N-ethylbenzenesulfonamide (PubChem CID 11655692) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is 2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-cyano-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-cyano-N-ethylbenzenesulfonamide
PubChem CID11655692
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC Name2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-cyano-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C#N)cc1N1CC2CN(Cc3coc4ccccc34)CC(C1)O2
InChIInChI=1S/C24H26N4O4S/c1-2-26-33(29,30)24-8-7-17(10-25)9-22(24)28-14-19-12-27(13-20(15-28)32-19)11-18-16-31-23-6-4-3-5-21(18)23/h3-9,16,19-20,26H,2,11-15H2,1H3
InChIKeyCWELSJRKVWXERT-UHFFFAOYSA-N
XLogP2.69
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-cyano-N-ethylbenzenesulfonamide 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 2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-cyano-N-ethylbenzenesulfonamide?
The IUPAC name of 2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-cyano-N-ethylbenzenesulfonamide (CID 11655692) is 2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-cyano-N-ethylbenzenesulfonamide.
What is the SMILES notation for 2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-cyano-N-ethylbenzenesulfonamide?
The canonical SMILES for 2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-cyano-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(C#N)cc1N1CC2CN(Cc3coc4ccccc34)CC(C1)O2.
What is the InChIKey of 2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-cyano-N-ethylbenzenesulfonamide?
The InChIKey is CWELSJRKVWXERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-2-26-33(29,30)24-8-7-17(10-25)9-22(24)28-14-19-12-27(13-20(15-28)32-19)11-18-16-31-23-6-4-3-5-21(18)23/h3-9,16,19-20,26H,2,11-15H2,1H3.
What are the key properties of 2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-cyano-N-ethylbenzenesulfonamide?
2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-cyano-N-ethylbenzenesulfonamide has a molecular weight of 466.56 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-cyano-N-ethylbenzenesulfonamide is sourced from PubChem (CID 11655692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).