3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C26H33N3O4S — CID 67183386

IUPAC3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCS(=O)(=O)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)Cc1ccccc1
InChIInChI=1S/C26H33N3O4S/c1-34(32,33)18-25(30)28(17-19-6-3-2-4-7-19)12-13-29-23-10-11-24(29)16-22(15-23)20-8-5-9-21(14-20)26(27)31/h2-9,14,22-24H,10-13,15-18H2,1H3,(H2,27,31)/t22?,23-,24+
InChIKeyOVASTKIATMYILO-CWAQXLGLSA-N
MW483.63 g/mol
LogP2.57
Rot. Bonds9

About 3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67183386) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is 3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67183386
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCS(=O)(=O)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)Cc1ccccc1
InChIInChI=1S/C26H33N3O4S/c1-34(32,33)18-25(30)28(17-19-6-3-2-4-7-19)12-13-29-23-10-11-24(29)16-22(15-23)20-8-5-9-21(14-20)26(27)31/h2-9,14,22-24H,10-13,15-18H2,1H3,(H2,27,31)/t22?,23-,24+
InChIKeyOVASTKIATMYILO-CWAQXLGLSA-N
XLogP2.57
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67183386) is 3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CS(=O)(=O)CC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)Cc1ccccc1.
What is the InChIKey of 3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is OVASTKIATMYILO-CWAQXLGLSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-34(32,33)18-25(30)28(17-19-6-3-2-4-7-19)12-13-29-23-10-11-24(29)16-22(15-23)20-8-5-9-21(14-20)26(27)31/h2-9,14,22-24H,10-13,15-18H2,1H3,(H2,27,31)/t22?,23-,24+.
What are the key properties of 3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 483.63 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67183386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).