N-[3-(1-hexan-2-yl-2-azabicyclo[3.3.1]nonan-5-yl)phenyl]-2-methoxyethanesulfonamide

C23H38N2O3S — CID 90934843

IUPACN-[3-(1-hexan-2-yl-2-azabicyclo[3.3.1]nonan-5-yl)phenyl]-2-methoxyethanesulfonamide
SMILESCCCCC(C)C12CCCC(c3cccc(NS(=O)(=O)CCOC)c3)(CCN1)C2
InChIInChI=1S/C23H38N2O3S/c1-4-5-8-19(2)23-12-7-11-22(18-23,13-14-24-23)20-9-6-10-21(17-20)25-29(26,27)16-15-28-3/h6,9-10,17,19,24-25H,4-5,7-8,11-16,18H2,1-3H3
InChIKeyBYUWVLRLEWTUCE-UHFFFAOYSA-N
MW422.64 g/mol
LogP4.44
Rot. Bonds10

About N-[3-(1-hexan-2-yl-2-azabicyclo[3.3.1]nonan-5-yl)phenyl]-2-methoxyethanesulfonamide

N-[3-(1-hexan-2-yl-2-azabicyclo[3.3.1]nonan-5-yl)phenyl]-2-methoxyethanesulfonamide (PubChem CID 90934843) has the molecular formula C23H38N2O3S and a molecular weight of 422.64 g/mol. Its IUPAC name is N-[3-(1-hexan-2-yl-2-azabicyclo[3.3.1]nonan-5-yl)phenyl]-2-methoxyethanesulfonamide.

Molecular Properties

Compound NameN-[3-(1-hexan-2-yl-2-azabicyclo[3.3.1]nonan-5-yl)phenyl]-2-methoxyethanesulfonamide
PubChem CID90934843
Molecular FormulaC23H38N2O3S
Molecular Weight422.64 g/mol
Exact Mass422.26
IUPAC NameN-[3-(1-hexan-2-yl-2-azabicyclo[3.3.1]nonan-5-yl)phenyl]-2-methoxyethanesulfonamide
SMILESCCCCC(C)C12CCCC(c3cccc(NS(=O)(=O)CCOC)c3)(CCN1)C2
InChIInChI=1S/C23H38N2O3S/c1-4-5-8-19(2)23-12-7-11-22(18-23,13-14-24-23)20-9-6-10-21(17-20)25-29(26,27)16-15-28-3/h6,9-10,17,19,24-25H,4-5,7-8,11-16,18H2,1-3H3
InChIKeyBYUWVLRLEWTUCE-UHFFFAOYSA-N
XLogP4.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.64
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(1-hexan-2-yl-2-azabicyclo[3.3.1]nonan-5-yl)phenyl]-2-methoxyethanesulfonamide with MolForge

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Related Compounds

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N-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-hexan-2-yl-2-azabicyclo[3.3.1]nonan-5-yl)phenyl]-2-methoxyethanesulfonamide?
The IUPAC name of N-[3-(1-hexan-2-yl-2-azabicyclo[3.3.1]nonan-5-yl)phenyl]-2-methoxyethanesulfonamide (CID 90934843) is N-[3-(1-hexan-2-yl-2-azabicyclo[3.3.1]nonan-5-yl)phenyl]-2-methoxyethanesulfonamide.
What is the SMILES notation for N-[3-(1-hexan-2-yl-2-azabicyclo[3.3.1]nonan-5-yl)phenyl]-2-methoxyethanesulfonamide?
The canonical SMILES for N-[3-(1-hexan-2-yl-2-azabicyclo[3.3.1]nonan-5-yl)phenyl]-2-methoxyethanesulfonamide is CCCCC(C)C12CCCC(c3cccc(NS(=O)(=O)CCOC)c3)(CCN1)C2.
What is the InChIKey of N-[3-(1-hexan-2-yl-2-azabicyclo[3.3.1]nonan-5-yl)phenyl]-2-methoxyethanesulfonamide?
The InChIKey is BYUWVLRLEWTUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O3S/c1-4-5-8-19(2)23-12-7-11-22(18-23,13-14-24-23)20-9-6-10-21(17-20)25-29(26,27)16-15-28-3/h6,9-10,17,19,24-25H,4-5,7-8,11-16,18H2,1-3H3.
What are the key properties of N-[3-(1-hexan-2-yl-2-azabicyclo[3.3.1]nonan-5-yl)phenyl]-2-methoxyethanesulfonamide?
N-[3-(1-hexan-2-yl-2-azabicyclo[3.3.1]nonan-5-yl)phenyl]-2-methoxyethanesulfonamide has a molecular weight of 422.64 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-hexan-2-yl-2-azabicyclo[3.3.1]nonan-5-yl)phenyl]-2-methoxyethanesulfonamide is sourced from PubChem (CID 90934843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).