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

C24H26N4O4S — CID 68519107

IUPACN-[2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-4-cyanobenzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCCN2CC3CN(Cc4coc5ccccc45)CC(C2)O3)cc1
InChIInChI=1S/C24H26N4O4S/c25-11-18-5-7-22(8-6-18)33(29,30)26-9-10-27-13-20-15-28(16-21(14-27)32-20)12-19-17-31-24-4-2-1-3-23(19)24/h1-8,17,20-21,26H,9-10,12-16H2
InChIKeyJKYRVIXUFLUELO-UHFFFAOYSA-N
MW466.56 g/mol
LogP2.17
Rot. Bonds7

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

N-[2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-4-cyanobenzenesulfonamide (PubChem CID 68519107) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-4-cyanobenzenesulfonamide
PubChem CID68519107
Molecular FormulaC24H26N4O4S
Molecular Weight466.56 g/mol
Exact Mass466.17
IUPAC NameN-[2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-4-cyanobenzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCCN2CC3CN(Cc4coc5ccccc45)CC(C2)O3)cc1
InChIInChI=1S/C24H26N4O4S/c25-11-18-5-7-22(8-6-18)33(29,30)26-9-10-27-13-20-15-28(16-21(14-27)32-20)12-19-17-31-24-4-2-1-3-23(19)24/h1-8,17,20-21,26H,9-10,12-16H2
InChIKeyJKYRVIXUFLUELO-UHFFFAOYSA-N
XLogP2.17
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-4-cyanobenzenesulfonamide with MolForge

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Related Compounds

N-(3-aminopropyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-1-benzofuran-5-sulfonamide
CID 70911200
2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-cyano-N-ethylbenzenesulfonamide
CID 11655692
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)methanamine
CID 29229434
N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 55414324
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-4-(morpholine-4-carbonyl)benzenesulfonamide
CID 78870362
4-[1-(1-benzofuran-3-ylmethylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 119145640
N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methyl-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 133939406
4-(2-cyanoethylsulfamoyl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methylbenzamide
CID 133939408
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(2-ethyl-1-benzofuran-3-yl)methyl]-N-methylbenzamide
CID 133987159

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-4-cyanobenzenesulfonamide?
The IUPAC name of N-[2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-4-cyanobenzenesulfonamide (CID 68519107) is N-[2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-[2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-4-cyanobenzenesulfonamide?
The canonical SMILES for N-[2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-4-cyanobenzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCCN2CC3CN(Cc4coc5ccccc45)CC(C2)O3)cc1.
What is the InChIKey of N-[2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-4-cyanobenzenesulfonamide?
The InChIKey is JKYRVIXUFLUELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c25-11-18-5-7-22(8-6-18)33(29,30)26-9-10-27-13-20-15-28(16-21(14-27)32-20)12-19-17-31-24-4-2-1-3-23(19)24/h1-8,17,20-21,26H,9-10,12-16H2.
What are the key properties of N-[2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-4-cyanobenzenesulfonamide?
N-[2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-4-cyanobenzenesulfonamide has a molecular weight of 466.56 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-(1-benzofuran-3-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-4-cyanobenzenesulfonamide is sourced from PubChem (CID 68519107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).