3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride

C19H29ClN2O4S — CID 139368226

IUPAC3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
SMILESCOC1(c2cccc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(CCS(C)(=O)=O)C2.Cl
InChIInChI=1S/C19H28N2O4S.ClH/c1-25-19(15-6-3-5-14(11-15)18(20)22)16-7-4-8-17(19)13-21(12-16)9-10-26(2,23)24;/h3,5-6,11,16-17H,4,7-10,12-13H2,1-2H3,(H2,20,22);1H/t16-,17+,19?;
InChIKeyCEJOZBMYRXTRFV-SLNDRTLMSA-N
MW416.97 g/mol
LogP1.83
Rot. Bonds6

About 3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride

3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride (PubChem CID 139368226) has the molecular formula C19H29ClN2O4S and a molecular weight of 416.97 g/mol. Its IUPAC name is 3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
PubChem CID139368226
Molecular FormulaC19H29ClN2O4S
Molecular Weight416.97 g/mol
Exact Mass416.15
IUPAC Name3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
SMILESCOC1(c2cccc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(CCS(C)(=O)=O)C2.Cl
InChIInChI=1S/C19H28N2O4S.ClH/c1-25-19(15-6-3-5-14(11-15)18(20)22)16-7-4-8-17(19)13-21(12-16)9-10-26(2,23)24;/h3,5-6,11,16-17H,4,7-10,12-13H2,1-2H3,(H2,20,22);1H/t16-,17+,19?;
InChIKeyCEJOZBMYRXTRFV-SLNDRTLMSA-N
XLogP1.83
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.97
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 139367864
3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 139367874
3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 163774785
3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 153419714
3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139367992
3-[9-methoxy-3-[[(3R,6R)-3-tricyclo[3.1.0.02,6]hexanyl]methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139387389
1-[3-(9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
CID 157287182
3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139383609
3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 154622940
3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139367877
3-[3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139383276
1-[3-(3-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)phenyl]ethanone
CID 157287184

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The IUPAC name of 3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride (CID 139368226) is 3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride.
What is the SMILES notation for 3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The canonical SMILES for 3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride is COC1(c2cccc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(CCS(C)(=O)=O)C2.Cl.
What is the InChIKey of 3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The InChIKey is CEJOZBMYRXTRFV-SLNDRTLMSA-N. The full InChI is InChI=1S/C19H28N2O4S.ClH/c1-25-19(15-6-3-5-14(11-15)18(20)22)16-7-4-8-17(19)13-21(12-16)9-10-26(2,23)24;/h3,5-6,11,16-17H,4,7-10,12-13H2,1-2H3,(H2,20,22);1H/t16-,17+,19?;.
What are the key properties of 3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride has a molecular weight of 416.97 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride is sourced from PubChem (CID 139368226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).