N-[(1R,5S)-9-methylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-oxo-2-phenylcyclopenten-1-yl)acetamide

C22H28N2O4S — CID 169411023

IUPACN-[(1R,5S)-9-methylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-oxo-2-phenylcyclopenten-1-yl)acetamide
SMILESCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(NC(=O)CC1=C(c3ccccc3)CCC1=O)C2
InChIInChI=1S/C22H28N2O4S/c1-29(27,28)24-17-8-5-9-18(24)13-16(12-17)23-22(26)14-20-19(10-11-21(20)25)15-6-3-2-4-7-15/h2-4,6-7,16-18H,5,8-14H2,1H3,(H,23,26)/t16?,17-,18+
InChIKeyVPKPPPLSMXGGFG-AYHJJNSGSA-N
MW416.54 g/mol
LogP2.65
Rot. Bonds5

About N-[(1R,5S)-9-methylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-oxo-2-phenylcyclopenten-1-yl)acetamide

N-[(1R,5S)-9-methylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-oxo-2-phenylcyclopenten-1-yl)acetamide (PubChem CID 169411023) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[(1R,5S)-9-methylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-oxo-2-phenylcyclopenten-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1R,5S)-9-methylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-oxo-2-phenylcyclopenten-1-yl)acetamide
PubChem CID169411023
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[(1R,5S)-9-methylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-oxo-2-phenylcyclopenten-1-yl)acetamide
SMILESCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(NC(=O)CC1=C(c3ccccc3)CCC1=O)C2
InChIInChI=1S/C22H28N2O4S/c1-29(27,28)24-17-8-5-9-18(24)13-16(12-17)23-22(26)14-20-19(10-11-21(20)25)15-6-3-2-4-7-15/h2-4,6-7,16-18H,5,8-14H2,1H3,(H,23,26)/t16?,17-,18+
InChIKeyVPKPPPLSMXGGFG-AYHJJNSGSA-N
XLogP2.65
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-9-methylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-oxo-2-phenylcyclopenten-1-yl)acetamide?
The IUPAC name of N-[(1R,5S)-9-methylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-oxo-2-phenylcyclopenten-1-yl)acetamide (CID 169411023) is N-[(1R,5S)-9-methylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-oxo-2-phenylcyclopenten-1-yl)acetamide.
What is the SMILES notation for N-[(1R,5S)-9-methylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-oxo-2-phenylcyclopenten-1-yl)acetamide?
The canonical SMILES for N-[(1R,5S)-9-methylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-oxo-2-phenylcyclopenten-1-yl)acetamide is CS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(NC(=O)CC1=C(c3ccccc3)CCC1=O)C2.
What is the InChIKey of N-[(1R,5S)-9-methylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-oxo-2-phenylcyclopenten-1-yl)acetamide?
The InChIKey is VPKPPPLSMXGGFG-AYHJJNSGSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-29(27,28)24-17-8-5-9-18(24)13-16(12-17)23-22(26)14-20-19(10-11-21(20)25)15-6-3-2-4-7-15/h2-4,6-7,16-18H,5,8-14H2,1H3,(H,23,26)/t16?,17-,18+.
What are the key properties of N-[(1R,5S)-9-methylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-oxo-2-phenylcyclopenten-1-yl)acetamide?
N-[(1R,5S)-9-methylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-oxo-2-phenylcyclopenten-1-yl)acetamide has a molecular weight of 416.54 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-9-methylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-(5-oxo-2-phenylcyclopenten-1-yl)acetamide is sourced from PubChem (CID 169411023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).