N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-(pyridin-4-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide

C24H31N5O4S — CID 11612793

IUPACN-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-(pyridin-4-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCOc1ccc(C#N)cc1)CCN1CC2CN(Cc3ccncc3)CC(C1)O2
InChIInChI=1S/C24H31N5O4S/c1-34(30,31)29(12-13-32-22-4-2-20(14-25)3-5-22)11-10-27-16-23-18-28(19-24(17-27)33-23)15-21-6-8-26-9-7-21/h2-9,23-24H,10-13,15-19H2,1H3
InChIKeyBVPUFSHPGSRQET-UHFFFAOYSA-N
MW485.61 g/mol
LogP1.18
Rot. Bonds10

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

N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-(pyridin-4-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide (PubChem CID 11612793) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-(pyridin-4-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-(pyridin-4-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide
PubChem CID11612793
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC NameN-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-(pyridin-4-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCOc1ccc(C#N)cc1)CCN1CC2CN(Cc3ccncc3)CC(C1)O2
InChIInChI=1S/C24H31N5O4S/c1-34(30,31)29(12-13-32-22-4-2-20(14-25)3-5-22)11-10-27-16-23-18-28(19-24(17-27)33-23)15-21-6-8-26-9-7-21/h2-9,23-24H,10-13,15-19H2,1H3
InChIKeyBVPUFSHPGSRQET-UHFFFAOYSA-N
XLogP1.18
TPSA99.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-(pyridin-4-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-(pyridin-4-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide (CID 11612793) is N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-(pyridin-4-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-(pyridin-4-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-(pyridin-4-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide is CS(=O)(=O)N(CCOc1ccc(C#N)cc1)CCN1CC2CN(Cc3ccncc3)CC(C1)O2.
What is the InChIKey of N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-(pyridin-4-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide?
The InChIKey is BVPUFSHPGSRQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-34(30,31)29(12-13-32-22-4-2-20(14-25)3-5-22)11-10-27-16-23-18-28(19-24(17-27)33-23)15-21-6-8-26-9-7-21/h2-9,23-24H,10-13,15-19H2,1H3.
What are the key properties of N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-(pyridin-4-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide?
N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-(pyridin-4-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide has a molecular weight of 485.61 g/mol, XLogP of 1.18, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-(pyridin-4-ylmethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 11612793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).