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

C18H25NO3S — CID 74627741

IUPAC1-ethyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one
SMILESCCC12CC(=O)CC(C)(CN(S(=O)(=O)c3ccc(C)cc3)C1)C2
InChIInChI=1S/C18H25NO3S/c1-4-18-10-15(20)9-17(3,11-18)12-19(13-18)23(21,22)16-7-5-14(2)6-8-16/h5-8H,4,9-13H2,1-3H3
InChIKeyRZUYVTGLRREKGE-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.16
Rot. Bonds3

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

1-ethyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one (PubChem CID 74627741) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-ethyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name1-ethyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one
PubChem CID74627741
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name1-ethyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one
SMILESCCC12CC(=O)CC(C)(CN(S(=O)(=O)c3ccc(C)cc3)C1)C2
InChIInChI=1S/C18H25NO3S/c1-4-18-10-15(20)9-17(3,11-18)12-19(13-18)23(21,22)16-7-5-14(2)6-8-16/h5-8H,4,9-13H2,1-3H3
InChIKeyRZUYVTGLRREKGE-UHFFFAOYSA-N
XLogP3.16
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.16
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
1,5-Diethyl-3,7-bis[(4-methylphenyl)sulfonyl]-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 1234730
5,5-Dimethyl-2-{[1-(phenylsulfonyl)-4-piperidinyl]carbonyl}-1,3-cyclohexanedione
CID 3262567
2-[1-(Benzenesulfonyl)piperidine-4-carbonyl]cyclohexane-1,3-dione
CID 3839392
8a-(4-fluorobenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442957
1,5-Dimethyl-3,7-bis[(4-methylphenyl)sulfonyl]-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 1097136
5,5-Dimethyl-2-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477696

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of 1-ethyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one (CID 74627741) is 1-ethyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for 1-ethyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for 1-ethyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one is CCC12CC(=O)CC(C)(CN(S(=O)(=O)c3ccc(C)cc3)C1)C2.
What is the InChIKey of 1-ethyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is RZUYVTGLRREKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-4-18-10-15(20)9-17(3,11-18)12-19(13-18)23(21,22)16-7-5-14(2)6-8-16/h5-8H,4,9-13H2,1-3H3.
What are the key properties of 1-ethyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
1-ethyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 335.47 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 74627741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).