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

C24H27N5O4S — CID 11533125

IUPAC2-cyano-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzenesulfonamide
SMILESN#Cc1ccc(OCCN2CC3CN(CCNS(=O)(=O)c4ccccc4C#N)CC(C2)O3)cc1
InChIInChI=1S/C24H27N5O4S/c25-13-19-5-7-21(8-6-19)32-12-11-29-17-22-15-28(16-23(18-29)33-22)10-9-27-34(30,31)24-4-2-1-3-20(24)14-26/h1-8,22-23,27H,9-12,15-18H2
InChIKeyJWWYVNFEGBCQDQ-UHFFFAOYSA-N
MW481.58 g/mol
LogP1.17
Rot. Bonds9

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

2-cyano-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzenesulfonamide (PubChem CID 11533125) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-cyano-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzenesulfonamide
PubChem CID11533125
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name2-cyano-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzenesulfonamide
SMILESN#Cc1ccc(OCCN2CC3CN(CCNS(=O)(=O)c4ccccc4C#N)CC(C2)O3)cc1
InChIInChI=1S/C24H27N5O4S/c25-13-19-5-7-21(8-6-19)32-12-11-29-17-22-15-28(16-23(18-29)33-22)10-9-27-34(30,31)24-4-2-1-3-20(24)14-26/h1-8,22-23,27H,9-12,15-18H2
InChIKeyJWWYVNFEGBCQDQ-UHFFFAOYSA-N
XLogP1.17
TPSA118.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 2-cyano-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzenesulfonamide (CID 11533125) is 2-cyano-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzenesulfonamide is N#Cc1ccc(OCCN2CC3CN(CCNS(=O)(=O)c4ccccc4C#N)CC(C2)O3)cc1.
What is the InChIKey of 2-cyano-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzenesulfonamide?
The InChIKey is JWWYVNFEGBCQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c25-13-19-5-7-21(8-6-19)32-12-11-29-17-22-15-28(16-23(18-29)33-22)10-9-27-34(30,31)24-4-2-1-3-20(24)14-26/h1-8,22-23,27H,9-12,15-18H2.
What are the key properties of 2-cyano-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzenesulfonamide?
2-cyano-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzenesulfonamide has a molecular weight of 481.58 g/mol, XLogP of 1.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 11533125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).