N-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylpropanamide

C17H24N2O3S — CID 99987386

IUPACN-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylpropanamide
SMILESCS(=O)(=O)N1[C@H]2CC[C@H]1CC(NC(=O)CCc1ccccc1)C2
InChIInChI=1S/C17H24N2O3S/c1-23(21,22)19-15-8-9-16(19)12-14(11-15)18-17(20)10-7-13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3,(H,18,20)/t15-,16-/m0/s1
InChIKeyRLFVWEMUYDROQW-HOTGVXAUSA-N
MW336.46 g/mol
LogP1.69
Rot. Bonds5

About N-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylpropanamide

N-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylpropanamide (PubChem CID 99987386) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylpropanamide
PubChem CID99987386
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC NameN-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylpropanamide
SMILESCS(=O)(=O)N1[C@H]2CC[C@H]1CC(NC(=O)CCc1ccccc1)C2
InChIInChI=1S/C17H24N2O3S/c1-23(21,22)19-15-8-9-16(19)12-14(11-15)18-17(20)10-7-13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3,(H,18,20)/t15-,16-/m0/s1
InChIKeyRLFVWEMUYDROQW-HOTGVXAUSA-N
XLogP1.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropanamide
CID 33220250
N-(4-methylcyclohexyl)-3-phenylpropanamide
CID 78786023
3-phenyl-N-piperidin-4-ylpropanamide
CID 16795625
2-(benzenesulfonyl)-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 2802758
N-(1-butylsulfonylpiperidin-4-yl)-3-phenylpropanamide
CID 108561858
N-[(1R,5S)-9-methylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-oxo-2-phenylcyclopenten-1-yl)acetamide
CID 169411023
N-[1-(3-chloropropanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 108561867
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(furan-2-yl)propanamide
CID 86934136
N-[4-(bromomethyl)cyclohexyl]-3-phenylpropanamide
CID 112752998
N-(1-benzoylpiperidin-4-yl)-3-phenylpropanamide
CID 46464328
1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylpropan-1-one
CID 90590801
N-cyclopropyl-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide
CID 113140689

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylpropanamide?
The IUPAC name of N-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylpropanamide (CID 99987386) is N-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylpropanamide?
The canonical SMILES for N-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylpropanamide is CS(=O)(=O)N1[C@H]2CC[C@H]1CC(NC(=O)CCc1ccccc1)C2.
What is the InChIKey of N-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylpropanamide?
The InChIKey is RLFVWEMUYDROQW-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-23(21,22)19-15-8-9-16(19)12-14(11-15)18-17(20)10-7-13-5-3-2-4-6-13/h2-6,14-16H,7-12H2,1H3,(H,18,20)/t15-,16-/m0/s1.
What are the key properties of N-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylpropanamide?
N-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylpropanamide has a molecular weight of 336.46 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 99987386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).