N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide

C24H29FN4O4S — CID 11663145

IUPACN-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide
SMILESN#Cc1ccc(OCCCN2CC3CN(CCNS(=O)(=O)c4cccc(F)c4)CC(C2)O3)cc1
InChIInChI=1S/C24H29FN4O4S/c25-20-3-1-4-24(13-20)34(30,31)27-9-11-29-17-22-15-28(16-23(18-29)33-22)10-2-12-32-21-7-5-19(14-26)6-8-21/h1,3-8,13,22-23,27H,2,9-12,15-18H2
InChIKeyPPZMYIBBRQRYND-UHFFFAOYSA-N
MW488.59 g/mol
LogP1.83
Rot. Bonds10

About N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide

N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide (PubChem CID 11663145) has the molecular formula C24H29FN4O4S and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide
PubChem CID11663145
Molecular FormulaC24H29FN4O4S
Molecular Weight488.59 g/mol
Exact Mass488.19
IUPAC NameN-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide
SMILESN#Cc1ccc(OCCCN2CC3CN(CCNS(=O)(=O)c4cccc(F)c4)CC(C2)O3)cc1
InChIInChI=1S/C24H29FN4O4S/c25-20-3-1-4-24(13-20)34(30,31)27-9-11-29-17-22-15-28(16-23(18-29)33-22)10-2-12-32-21-7-5-19(14-26)6-8-21/h1,3-8,13,22-23,27H,2,9-12,15-18H2
InChIKeyPPZMYIBBRQRYND-UHFFFAOYSA-N
XLogP1.83
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]-2,4-difluorobenzenesulfonamide
CID 11569699
N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 11597831
1-(3-chlorophenyl)-N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide
CID 11533694
4-cyano-N-[3-[7-[2-(2,6-difluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]benzenesulfonamide
CID 68519092
N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-methylimidazole-4-sulfonamide
CID 11691395
N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-5-methyl-1,2-oxazole-4-sulfonamide
CID 11670095
N-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 24998241
5-chloro-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 11641986
2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide
CID 24997929
3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391522
3-fluoro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 84551613
N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide
CID 69401536

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide (CID 11663145) is N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide is N#Cc1ccc(OCCCN2CC3CN(CCNS(=O)(=O)c4cccc(F)c4)CC(C2)O3)cc1.
What is the InChIKey of N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide?
The InChIKey is PPZMYIBBRQRYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4S/c25-20-3-1-4-24(13-20)34(30,31)27-9-11-29-17-22-15-28(16-23(18-29)33-22)10-2-12-32-21-7-5-19(14-26)6-8-21/h1,3-8,13,22-23,27H,2,9-12,15-18H2.
What are the key properties of N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide?
N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide has a molecular weight of 488.59 g/mol, XLogP of 1.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 11663145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).