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

C25H40N4O3S — CID 67183439

IUPAC3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCN(C)S(=O)(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1
InChIInChI=1S/C25H40N4O3S/c1-27(2)33(31,32)28(18-19-7-4-3-5-8-19)13-14-29-23-11-12-24(29)17-22(16-23)20-9-6-10-21(15-20)25(26)30/h6,9-10,15,19,22-24H,3-5,7-8,11-14,16-18H2,1-2H3,(H2,26,30)/t22?,23-,24+
InChIKeyYEVQRQIMHDCYHB-CWAQXLGLSA-N
MW476.69 g/mol
LogP3.18
Rot. Bonds9

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

3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 67183439) has the molecular formula C25H40N4O3S and a molecular weight of 476.69 g/mol. Its IUPAC name is 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID67183439
Molecular FormulaC25H40N4O3S
Molecular Weight476.69 g/mol
Exact Mass476.28
IUPAC Name3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCN(C)S(=O)(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1
InChIInChI=1S/C25H40N4O3S/c1-27(2)33(31,32)28(18-19-7-4-3-5-8-19)13-14-29-23-11-12-24(29)17-22(16-23)20-9-6-10-21(15-20)25(26)30/h6,9-10,15,19,22-24H,3-5,7-8,11-14,16-18H2,1-2H3,(H2,26,30)/t22?,23-,24+
InChIKeyYEVQRQIMHDCYHB-CWAQXLGLSA-N
XLogP3.18
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.69
LogP ≤ 53.18
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;2,2,2-trifluoroacetic acid
CID 134133050
3-[8-[2-[cyclopentylmethyl(methylsulfonyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184642
3-[8-[2-[cyclohexylmethyl-[2-(dimethylamino)acetyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67183776
methyl N-[2-[(1S,5R)-3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-(cyclohexylmethyl)carbamate
CID 155542270
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-[(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-[cyclopentylmethyl-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184922
3-[8-[2-[cyclohexylmethyl(pentylcarbamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67184843
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-[[(2S)-4-(tert-butylamino)-2-hydroxybutanoyl]-(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 68546030
3-[(1R,5S)-8-[2-[cyclohexylmethyl-[(2S)-2-hydroxy-3-phenylpropanoyl]amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 67182970

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 67183439) is 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is CN(C)S(=O)(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(C(N)=O)c1)C2)CC1CCCCC1.
What is the InChIKey of 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is YEVQRQIMHDCYHB-CWAQXLGLSA-N. The full InChI is InChI=1S/C25H40N4O3S/c1-27(2)33(31,32)28(18-19-7-4-3-5-8-19)13-14-29-23-11-12-24(29)17-22(16-23)20-9-6-10-21(15-20)25(26)30/h6,9-10,15,19,22-24H,3-5,7-8,11-14,16-18H2,1-2H3,(H2,26,30)/t22?,23-,24+.
What are the key properties of 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 476.69 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-8-[2-[cyclohexylmethyl(dimethylsulfamoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 67183439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).