2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide

C27H38N2O4S — CID 91201439

IUPAC2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1cccc(C23CCCC(C2)N(CCOCCc2ccccc2)CC3)c1
InChIInChI=1S/C27H38N2O4S/c1-32-19-20-34(30,31)28-25-10-5-9-24(21-25)27-13-6-11-26(22-27)29(15-14-27)16-18-33-17-12-23-7-3-2-4-8-23/h2-5,7-10,21,26,28H,6,11-20,22H2,1H3
InChIKeyIEQAJUDRSHWPNL-UHFFFAOYSA-N
MW486.68 g/mol
LogP4.22
Rot. Bonds12

About 2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide

2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide (PubChem CID 91201439) has the molecular formula C27H38N2O4S and a molecular weight of 486.68 g/mol. Its IUPAC name is 2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide
PubChem CID91201439
Molecular FormulaC27H38N2O4S
Molecular Weight486.68 g/mol
Exact Mass486.26
IUPAC Name2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1cccc(C23CCCC(C2)N(CCOCCc2ccccc2)CC3)c1
InChIInChI=1S/C27H38N2O4S/c1-32-19-20-34(30,31)28-25-10-5-9-24(21-25)27-13-6-11-26(22-27)29(15-14-27)16-18-33-17-12-23-7-3-2-4-8-23/h2-5,7-10,21,26,28H,6,11-20,22H2,1H3
InChIKeyIEQAJUDRSHWPNL-UHFFFAOYSA-N
XLogP4.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(1H-indol-3-ylmethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide
CID 11236704
2-methoxy-N-[3-[2-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide
CID 91107850
N-[3-[2-[[4-(dimethylamino)naphthalen-1-yl]methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]-2-methoxyethanesulfonamide
CID 90782495
N-[3-[2-[3-[1-(hydroxymethyl)cyclopentyl]propyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide
CID 22064588
3-[(1S,5R)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 46877850
N-[3-[2-(3-phenylprop-2-ynyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide
CID 11475330
ethene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752331
2-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 57485515
N-[3-(1-hexan-2-yl-2-azabicyclo[3.3.1]nonan-5-yl)phenyl]-2-methoxyethanesulfonamide
CID 90934843
2-methoxy-N-[3-(8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)phenyl]ethanesulfonamide
CID 91063553
2-methoxy-N-(3-pyrrolidin-1-ylsulfonylphenyl)ethanesulfonamide
CID 110312115
N-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide
CID 91508867

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of 2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide (CID 91201439) is 2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for 2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for 2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide is COCCS(=O)(=O)Nc1cccc(C23CCCC(C2)N(CCOCCc2ccccc2)CC3)c1.
What is the InChIKey of 2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide?
The InChIKey is IEQAJUDRSHWPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4S/c1-32-19-20-34(30,31)28-25-10-5-9-24(21-25)27-13-6-11-26(22-27)29(15-14-27)16-18-33-17-12-23-7-3-2-4-8-23/h2-5,7-10,21,26,28H,6,11-20,22H2,1H3.
What are the key properties of 2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide?
2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide has a molecular weight of 486.68 g/mol, XLogP of 4.22, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-[2-[2-(2-phenylethoxy)ethyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 91201439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).