N-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C22H28FN5O5S — CID 11605629

IUPACN-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCCN1CC2CN(CCOc3ccc(C#N)cc3F)CC(C1)O2
InChIInChI=1S/C22H28FN5O5S/c1-15-22(16(2)33-26-15)34(29,30)25-5-6-27-11-18-13-28(14-19(12-27)32-18)7-8-31-21-4-3-17(10-24)9-20(21)23/h3-4,9,18-19,25H,5-8,11-14H2,1-2H3
InChIKeyVLXAEAXVQDCEEW-UHFFFAOYSA-N
MW493.56 g/mol
LogP1.04
Rot. Bonds9

About N-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 11605629) has the molecular formula C22H28FN5O5S and a molecular weight of 493.56 g/mol. Its IUPAC name is N-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID11605629
Molecular FormulaC22H28FN5O5S
Molecular Weight493.56 g/mol
Exact Mass493.18
IUPAC NameN-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)NCCN1CC2CN(CCOc3ccc(C#N)cc3F)CC(C1)O2
InChIInChI=1S/C22H28FN5O5S/c1-15-22(16(2)33-26-15)34(29,30)25-5-6-27-11-18-13-28(14-19(12-27)32-18)7-8-31-21-4-3-17(10-24)9-20(21)23/h3-4,9,18-19,25H,5-8,11-14H2,1-2H3
InChIKeyVLXAEAXVQDCEEW-UHFFFAOYSA-N
XLogP1.04
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 11605629) is N-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)NCCN1CC2CN(CCOc3ccc(C#N)cc3F)CC(C1)O2.
What is the InChIKey of N-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is VLXAEAXVQDCEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O5S/c1-15-22(16(2)33-26-15)34(29,30)25-5-6-27-11-18-13-28(14-19(12-27)32-18)7-8-31-21-4-3-17(10-24)9-20(21)23/h3-4,9,18-19,25H,5-8,11-14H2,1-2H3.
What are the key properties of N-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 493.56 g/mol, XLogP of 1.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 11605629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).