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

C24H28F2N4O3S — CID 68522185

IUPAC4-cyano-N-[2-[7-[2-(3,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCN(CCN1CC2CN(CCc3ccc(F)c(F)c3)CC(C1)O2)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C24H28F2N4O3S/c1-28(34(31,32)22-5-2-19(13-27)3-6-22)10-11-30-16-20-14-29(15-21(17-30)33-20)9-8-18-4-7-23(25)24(26)12-18/h2-7,12,20-21H,8-11,14-17H2,1H3
InChIKeyJCVUUGGGIYOZFN-UHFFFAOYSA-N
MW490.58 g/mol
LogP2.08
Rot. Bonds8

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

4-cyano-N-[2-[7-[2-(3,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide (PubChem CID 68522185) has the molecular formula C24H28F2N4O3S and a molecular weight of 490.58 g/mol. Its IUPAC name is 4-cyano-N-[2-[7-[2-(3,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[2-[7-[2-(3,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide
PubChem CID68522185
Molecular FormulaC24H28F2N4O3S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC Name4-cyano-N-[2-[7-[2-(3,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide
SMILESCN(CCN1CC2CN(CCc3ccc(F)c(F)c3)CC(C1)O2)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C24H28F2N4O3S/c1-28(34(31,32)22-5-2-19(13-27)3-6-22)10-11-30-16-20-14-29(15-21(17-30)33-20)9-8-18-4-7-23(25)24(26)12-18/h2-7,12,20-21H,8-11,14-17H2,1H3
InChIKeyJCVUUGGGIYOZFN-UHFFFAOYSA-N
XLogP2.08
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.08
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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide (CID 68522185) is 4-cyano-N-[2-[7-[2-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide is CN(CCN1CC2CN(CCc3ccc(F)c(F)c3)CC(C1)O2)S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-cyano-N-[2-[7-[2-(3,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is JCVUUGGGIYOZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O3S/c1-28(34(31,32)22-5-2-19(13-27)3-6-22)10-11-30-16-20-14-29(15-21(17-30)33-20)9-8-18-4-7-23(25)24(26)12-18/h2-7,12,20-21H,8-11,14-17H2,1H3.
What are the key properties of 4-cyano-N-[2-[7-[2-(3,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide?
4-cyano-N-[2-[7-[2-(3,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 490.58 g/mol, XLogP of 2.08, 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-(3,4-difluorophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 68522185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).