(1R,5S,6S)-1,6-dimethyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one

C17H23NO3S — CID 74627749

IUPAC(1R,5S,6S)-1,6-dimethyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@](C)(CC(=O)[C@H]3C)C2)cc1
InChIInChI=1S/C17H23NO3S/c1-12-4-6-15(7-5-12)22(20,21)18-10-14-8-17(3,11-18)9-16(19)13(14)2/h4-7,13-14H,8-11H2,1-3H3/t13-,14+,17+/m0/s1
InChIKeyITLRAQVVVROPQM-JJRVBVJISA-N
MW321.44 g/mol
LogP2.62
Rot. Bonds2

About (1R,5S,6S)-1,6-dimethyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one

(1R,5S,6S)-1,6-dimethyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one (PubChem CID 74627749) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (1R,5S,6S)-1,6-dimethyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1R,5S,6S)-1,6-dimethyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one
PubChem CID74627749
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(1R,5S,6S)-1,6-dimethyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@](C)(CC(=O)[C@H]3C)C2)cc1
InChIInChI=1S/C17H23NO3S/c1-12-4-6-15(7-5-12)22(20,21)18-10-14-8-17(3,11-18)9-16(19)13(14)2/h4-7,13-14H,8-11H2,1-3H3/t13-,14+,17+/m0/s1
InChIKeyITLRAQVVVROPQM-JJRVBVJISA-N
XLogP2.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,5S,6S)-1,6-dimethyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one with MolForge

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Related Compounds

8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 24180659
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
5,5-Dimethyl-2-{[1-(phenylsulfonyl)-4-piperidinyl]carbonyl}-1,3-cyclohexanedione
CID 3262567
8a-(4-fluorobenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442957
1-(3,4-Dimethyl-5-(piperidin-1-ylsulfonyl)phenyl)-3,3-dimethylpentan-2-one
CID 53324935
5,5-Dimethyl-2-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477696
2-({1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477695
(S)-8a-benzyl-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442928
(3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(4-methylphenyl)sulfonyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
CID 134142390
4-Benzoyl-4-phenyl-1-(p-tolylsulphonyl)piperidine
CID 89911

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-1,6-dimethyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1R,5S,6S)-1,6-dimethyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one (CID 74627749) is (1R,5S,6S)-1,6-dimethyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1R,5S,6S)-1,6-dimethyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1R,5S,6S)-1,6-dimethyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one is Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@](C)(CC(=O)[C@H]3C)C2)cc1.
What is the InChIKey of (1R,5S,6S)-1,6-dimethyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is ITLRAQVVVROPQM-JJRVBVJISA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12-4-6-15(7-5-12)22(20,21)18-10-14-8-17(3,11-18)9-16(19)13(14)2/h4-7,13-14H,8-11H2,1-3H3/t13-,14+,17+/m0/s1.
What are the key properties of (1R,5S,6S)-1,6-dimethyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
(1R,5S,6S)-1,6-dimethyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 321.44 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-1,6-dimethyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 74627749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).