4-cyano-N-[2-[7-[2-(4-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide

C24H29FN4O3S — CID 68518091

IUPAC4-cyano-N-[2-[7-[2-(4-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCN(CCN1CC2CN(CCc3ccc(F)cc3)CC(C1)O2)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C24H29FN4O3S/c1-27(33(30,31)24-8-4-20(14-26)5-9-24)12-13-29-17-22-15-28(16-23(18-29)32-22)11-10-19-2-6-21(25)7-3-19/h2-9,22-23H,10-13,15-18H2,1H3
InChIKeySVOUIFYZIRHHHY-UHFFFAOYSA-N
MW472.59 g/mol
LogP1.95
Rot. Bonds8

About 4-cyano-N-[2-[7-[2-(4-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide

4-cyano-N-[2-[7-[2-(4-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide (PubChem CID 68518091) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-cyano-N-[2-[7-[2-(4-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[2-[7-[2-(4-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide
PubChem CID68518091
Molecular FormulaC24H29FN4O3S
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC Name4-cyano-N-[2-[7-[2-(4-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCN(CCN1CC2CN(CCc3ccc(F)cc3)CC(C1)O2)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C24H29FN4O3S/c1-27(33(30,31)24-8-4-20(14-26)5-9-24)12-13-29-17-22-15-28(16-23(18-29)32-22)11-10-19-2-6-21(25)7-3-19/h2-9,22-23H,10-13,15-18H2,1H3
InChIKeySVOUIFYZIRHHHY-UHFFFAOYSA-N
XLogP1.95
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-[7-[2-(4-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-cyano-N-[2-[7-[2-(4-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide (CID 68518091) is 4-cyano-N-[2-[7-[2-(4-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[2-[7-[2-(4-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-cyano-N-[2-[7-[2-(4-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide is CN(CCN1CC2CN(CCc3ccc(F)cc3)CC(C1)O2)S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-[2-[7-[2-(4-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is SVOUIFYZIRHHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3S/c1-27(33(30,31)24-8-4-20(14-26)5-9-24)12-13-29-17-22-15-28(16-23(18-29)32-22)11-10-19-2-6-21(25)7-3-19/h2-9,22-23H,10-13,15-18H2,1H3.
What are the key properties of 4-cyano-N-[2-[7-[2-(4-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide?
4-cyano-N-[2-[7-[2-(4-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 472.59 g/mol, XLogP of 1.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-[7-[2-(4-fluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 68518091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).