3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C23H35N3O3S — CID 67184642

IUPAC3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCS(=O)(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)CC1CCCC1
InChIInChI=1S/C23H35N3O3S/c1-30(28,29)25(16-17-5-2-3-6-17)11-12-26-21-9-10-22(26)15-20(14-21)18-7-4-8-19(13-18)23(24)27/h4,7-8,13,17,20-22H,2-3,5-6,9-12,14-16H2,1H3,(H2,24,27)
InChIKeyGXLDBTGJSWRTHF-UHFFFAOYSA-N
MW433.62 g/mol
LogP2.95
Rot. Bonds8

About 3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide

3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67184642) has the molecular formula C23H35N3O3S and a molecular weight of 433.62 g/mol. Its IUPAC name is 3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67184642
Molecular FormulaC23H35N3O3S
Molecular Weight433.62 g/mol
Exact Mass433.24
IUPAC Name3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCS(=O)(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)CC1CCCC1
InChIInChI=1S/C23H35N3O3S/c1-30(28,29)25(16-17-5-2-3-6-17)11-12-26-21-9-10-22(26)15-20(14-21)18-7-4-8-19(13-18)23(24)27/h4,7-8,13,17,20-22H,2-3,5-6,9-12,14-16H2,1H3,(H2,24,27)
InChIKeyGXLDBTGJSWRTHF-UHFFFAOYSA-N
XLogP2.95
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183439
3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 134133050
methyl N-[2-[(1S,5R)-3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-(cyclohexylmethyl)carbamate
CID 155542270
3-[8-[2-[cyclohexylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183776
3-[(1S,5R)-8-[2-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184922
4-[2-[3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl-(cyclohexylmethyl)amino]-4-oxobutanoic acid
CID 67183596
3-[8-[2-[cyclohexylmethyl-[(2S)-2,4-dihydroxybutanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183177
3-[(1S,5R)-8-[2-[cyclobutylmethyl-(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 134145055
3-[(5S)-8-[2-[cyclohexylmethyl(2,3-dihydroxypropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 69044624
3-[(1S,5R)-8-[2-[cyclobutylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183619
3-[8-[2-[cyclobutylmethyl-[(2S)-2,3-dihydroxypropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184025
3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184843

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67184642) is 3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CS(=O)(=O)N(CCN1C2CCC1CC(c1cccc(C(N)=O)c1)C2)CC1CCCC1.
What is the InChIKey of 3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is GXLDBTGJSWRTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3S/c1-30(28,29)25(16-17-5-2-3-6-17)11-12-26-21-9-10-22(26)15-20(14-21)18-7-4-8-19(13-18)23(24)27/h4,7-8,13,17,20-22H,2-3,5-6,9-12,14-16H2,1H3,(H2,24,27).
What are the key properties of 3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 433.62 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67184642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).