1-(4-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one

C22H24FNO3S — CID 74627751

IUPAC1-(4-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one
SMILESCc1ccc(S(=O)(=O)N2CC3(C)CC(=O)CC(c4ccc(F)cc4)(C2)C3)cc1
InChIInChI=1S/C22H24FNO3S/c1-16-3-9-20(10-4-16)28(26,27)24-14-21(2)11-19(25)12-22(13-21,15-24)17-5-7-18(23)8-6-17/h3-10H,11-15H2,1-2H3
InChIKeyUHINNDFRRUFZAY-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.84
Rot. Bonds3

About 1-(4-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one

1-(4-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one (PubChem CID 74627751) has the molecular formula C22H24FNO3S and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one
PubChem CID74627751
Molecular FormulaC22H24FNO3S
Molecular Weight401.50 g/mol
Exact Mass401.15
IUPAC Name1-(4-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one
SMILESCc1ccc(S(=O)(=O)N2CC3(C)CC(=O)CC(c4ccc(F)cc4)(C2)C3)cc1
InChIInChI=1S/C22H24FNO3S/c1-16-3-9-20(10-4-16)28(26,27)24-14-21(2)11-19(25)12-22(13-21,15-24)17-5-7-18(23)8-6-17/h3-10H,11-15H2,1-2H3
InChIKeyUHINNDFRRUFZAY-UHFFFAOYSA-N
XLogP3.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8a-benzyl-2-(phenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 11417666
8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 24180659
8a-benzyl-2-(4-fluorophenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442918
8a-benzyl-2-tosyl-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442926
(R)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442927
8a-benzyl-2-(biphenyl-4-sulfonyl)-1,3,4,7,8,8a-hexahydro-2H-isoquinolin-6-one
CID 44442929
8a-(4-fluorobenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442957
5,5-Dimethyl-2-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477696
(4-Fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
(S)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442928
4-Benzoyl-4-phenyl-1-(p-tolylsulphonyl)piperidine
CID 89911
N-(2-(4-Fluorophenyl)allyl)-4-methyl-N-((1-methyl-3-oxocyclobutyl)methyl)benzenesulfonamide
CID 74627737

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of 1-(4-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one (CID 74627751) is 1-(4-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for 1-(4-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for 1-(4-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one is Cc1ccc(S(=O)(=O)N2CC3(C)CC(=O)CC(c4ccc(F)cc4)(C2)C3)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is UHINNDFRRUFZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3S/c1-16-3-9-20(10-4-16)28(26,27)24-14-21(2)11-19(25)12-22(13-21,15-24)17-5-7-18(23)8-6-17/h3-10H,11-15H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
1-(4-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 401.50 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 74627751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).