2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one

C16H18ClNO4S — CID 59679471

IUPAC2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one
SMILESCC(=O)C1C(=O)CC2CCCC1N2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO4S/c1-10(19)16-14-4-2-3-12(9-15(16)20)18(14)23(21,22)13-7-5-11(17)6-8-13/h5-8,12,14,16H,2-4,9H2,1H3
InChIKeyIOQYPKSKLLGAOP-UHFFFAOYSA-N
MW355.84 g/mol
LogP2.43
Rot. Bonds3

About 2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one

2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 59679471) has the molecular formula C16H18ClNO4S and a molecular weight of 355.84 g/mol. Its IUPAC name is 2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID59679471
Molecular FormulaC16H18ClNO4S
Molecular Weight355.84 g/mol
Exact Mass355.06
IUPAC Name2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one
SMILESCC(=O)C1C(=O)CC2CCCC1N2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO4S/c1-10(19)16-14-4-2-3-12(9-15(16)20)18(14)23(21,22)13-7-5-11(17)6-8-13/h5-8,12,14,16H,2-4,9H2,1H3
InChIKeyIOQYPKSKLLGAOP-UHFFFAOYSA-N
XLogP2.43
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

12-(4-chlorophenyl)sulfonyl-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one
CID 66842425
3-acetyl-1-(4-chlorophenyl)sulfonyl-4-phenylpyrrolidin-2-one
CID 15994572
(1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 15951518
9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane;9-(4-chlorophenyl)sulfonyl-3-phenyl-3,9-diazabicyclo[3.3.1]nonane-2,4-dione
CID 162032381
8-(3-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 161172745
(2S,6R)-1-(4-chlorophenyl)sulfonyl-2,6-diethylpiperidin-4-one
CID 59342378
(2R,3aR,6aR)-1-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 58751645
methyl (1S,2S,5R)-9-(4-methylphenyl)sulfonyl-9-azabicyclo[3.3.1]nonane-2-carboxylate
CID 100922074
(1R,2R,3R,4S,6S)-3-methyl-10-(4-methylphenyl)sulfonyl-10-azatricyclo[4.3.1.02,4]decan-4-ol
CID 10980184
methyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate
CID 58584473
12-(3,5-dichlorophenyl)sulfonyl-6-hydroxy-4,12-diazabicyclo[5.4.1]dodecan-3-one
CID 123819307
1-(4-chlorophenyl)sulfonyl-N-cyclohexyl-N-methylpiperidine-4-carboxamide
CID 27670607

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of 2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one (CID 59679471) is 2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for 2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for 2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one is CC(=O)C1C(=O)CC2CCCC1N2S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is IOQYPKSKLLGAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4S/c1-10(19)16-14-4-2-3-12(9-15(16)20)18(14)23(21,22)13-7-5-11(17)6-8-13/h5-8,12,14,16H,2-4,9H2,1H3.
What are the key properties of 2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one?
2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 355.84 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-9-(4-chlorophenyl)sulfonyl-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 59679471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).