3-(2-chloro-6-fluorophenyl)-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide

C17H22ClFN2O3S — CID 86265042

IUPAC3-(2-chloro-6-fluorophenyl)-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCS(=O)(=O)N1C2CCC1CC(NC(=O)CCc1c(F)cccc1Cl)C2
InChIInChI=1S/C17H22ClFN2O3S/c1-25(23,24)21-12-5-6-13(21)10-11(9-12)20-17(22)8-7-14-15(18)3-2-4-16(14)19/h2-4,11-13H,5-10H2,1H3,(H,20,22)
InChIKeyDKPBYLCZHMQINM-UHFFFAOYSA-N
MW388.89 g/mol
LogP2.48
Rot. Bonds5

About 3-(2-chloro-6-fluorophenyl)-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide

3-(2-chloro-6-fluorophenyl)-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide (PubChem CID 86265042) has the molecular formula C17H22ClFN2O3S and a molecular weight of 388.89 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide
PubChem CID86265042
Molecular FormulaC17H22ClFN2O3S
Molecular Weight388.89 g/mol
Exact Mass388.10
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCS(=O)(=O)N1C2CCC1CC(NC(=O)CCc1c(F)cccc1Cl)C2
InChIInChI=1S/C17H22ClFN2O3S/c1-25(23,24)21-12-5-6-13(21)10-11(9-12)20-17(22)8-7-14-15(18)3-2-4-16(14)19/h2-4,11-13H,5-10H2,1H3,(H,20,22)
InChIKeyDKPBYLCZHMQINM-UHFFFAOYSA-N
XLogP2.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.89
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2-chloro-6-fluorophenyl)-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide with MolForge

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Related Compounds

N-(2-chloro-4-fluorobenzyl)-1-(methylsulfonyl)piperidine-3-carboxamide
CID 3244758
2-(2-chloro-6-fluorophenyl)-N-(1-methylpiperidin-4-yl)acetamide
CID 2712694
2-(2-chloro-6-fluorophenyl)-N-((1-(cyclopropylsulfonyl)piperidin-4-yl)methyl)acetamide
CID 71806863
3-(4-chloro-3-(trifluoromethyl)phenyl)-N-(8-(methylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 86265046
N-(8-(methylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl)-2-(4-(trifluoromethyl)phenyl)acetamide
CID 91625017
2-(2-Chloro-6-fluorophenyl)-N-{4-[(dimethylamino)methyl]-1-methanesulfonylpyrrolidin-3-YL}acetamide
CID 91910999
N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide
CID 156602063
N-[2-[2-(2-chloro-6-fluorophenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]methanesulfonamide
CID 156602305
2-(2-chlorophenyl)-N-((1-(methylsulfonyl)piperidin-4-yl)methyl)acetamide
CID 49688260
2-(2-chloro-6-fluorophenyl)-N-(1-propylpiperidin-4-yl)acetamide
CID 17173612
2-(2-chloro-6-fluorophenyl)-N-(1-ethylpiperidin-4-yl)acetamide
CID 17173756
2-(2-chloro-6-fluorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]acetamide
CID 45505522

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide (CID 86265042) is 3-(2-chloro-6-fluorophenyl)-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide is CS(=O)(=O)N1C2CCC1CC(NC(=O)CCc1c(F)cccc1Cl)C2.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide?
The InChIKey is DKPBYLCZHMQINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O3S/c1-25(23,24)21-12-5-6-13(21)10-11(9-12)20-17(22)8-7-14-15(18)3-2-4-16(14)19/h2-4,11-13H,5-10H2,1H3,(H,20,22).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide?
3-(2-chloro-6-fluorophenyl)-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide has a molecular weight of 388.89 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-(8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl)propanamide is sourced from PubChem (CID 86265042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).