3-[8-[3-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C26H41N3O4S — CID 67153242

IUPAC3-[8-[3-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCCC(CC)CN(CCCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)C(=O)CS(C)(=O)=O
InChIInChI=1S/C26H41N3O4S/c1-4-19(5-2)17-28(25(30)18-34(3,32)33)12-7-13-29-23-10-11-24(29)16-22(15-23)20-8-6-9-21(14-20)26(27)31/h6,8-9,14,19,22-24H,4-5,7,10-13,15-18H2,1-3H3,(H2,27,31)
InChIKeyUDJKMHUPRJUDKR-UHFFFAOYSA-N
MW491.70 g/mol
LogP3.20
Rot. Bonds12

About 3-[8-[3-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[8-[3-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67153242) has the molecular formula C26H41N3O4S and a molecular weight of 491.70 g/mol. Its IUPAC name is 3-[8-[3-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[8-[3-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67153242
Molecular FormulaC26H41N3O4S
Molecular Weight491.70 g/mol
Exact Mass491.28
IUPAC Name3-[8-[3-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCCC(CC)CN(CCCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)C(=O)CS(C)(=O)=O
InChIInChI=1S/C26H41N3O4S/c1-4-19(5-2)17-28(25(30)18-34(3,32)33)12-7-13-29-23-10-11-24(29)16-22(15-23)20-8-6-9-21(14-20)26(27)31/h6,8-9,14,19,22-24H,4-5,7,10-13,15-18H2,1-3H3,(H2,27,31)
InChIKeyUDJKMHUPRJUDKR-UHFFFAOYSA-N
XLogP3.20
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.70
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1R,5R)-8-[2-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 25212392
3-[(1S,5R)-8-[2-[benzyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183386
3-[8-[2-[(4,4-difluorocyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 24896238
3-[8-[2-[(4-methylcyclohexyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 175832105
3-[(1S,5R)-8-[3-[2,2-dimethylpropyl-[(2S)-2-hydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67153114
3-[8-[2-[(3-fluorophenyl)methyl-(2-methylsulfonylacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 175832136
3-[8-[3-[benzyl-(2-hydroxyacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 24896237
3-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl methanesulfonate
CID 87301479
3-[8-[3-[benzyl-[(2S)-2,3-dihydroxypropanoyl]amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184091
3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184642
3-[(1S,5R)-8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183266
3-[8-[2-[(2,6-difluorophenyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 24896205

Frequently Asked Questions

What is the IUPAC name of 3-[8-[3-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[8-[3-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67153242) is 3-[8-[3-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[8-[3-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[8-[3-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CCC(CC)CN(CCCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)C(=O)CS(C)(=O)=O.
What is the InChIKey of 3-[8-[3-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is UDJKMHUPRJUDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O4S/c1-4-19(5-2)17-28(25(30)18-34(3,32)33)12-7-13-29-23-10-11-24(29)16-22(15-23)20-8-6-9-21(14-20)26(27)31/h6,8-9,14,19,22-24H,4-5,7,10-13,15-18H2,1-3H3,(H2,27,31).
What are the key properties of 3-[8-[3-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[8-[3-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 491.70 g/mol, XLogP of 3.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[3-[2-ethylbutyl-(2-methylsulfonylacetyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67153242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).