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

C16H21NO3S — CID 74627740

IUPAC1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one
SMILESCc1ccc(S(=O)(=O)N2CC3CC(=O)CC(C)(C3)C2)cc1
InChIInChI=1S/C16H21NO3S/c1-12-3-5-15(6-4-12)21(19,20)17-10-13-7-14(18)9-16(2,8-13)11-17/h3-6,13H,7-11H2,1-2H3
InChIKeyMKJKIAFBEUFBFE-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.37
Rot. Bonds2

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

1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one (PubChem CID 74627740) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one
PubChem CID74627740
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one
SMILESCc1ccc(S(=O)(=O)N2CC3CC(=O)CC(C)(C3)C2)cc1
InChIInChI=1S/C16H21NO3S/c1-12-3-5-15(6-4-12)21(19,20)17-10-13-7-14(18)9-16(2,8-13)11-17/h3-6,13H,7-11H2,1-2H3
InChIKeyMKJKIAFBEUFBFE-UHFFFAOYSA-N
XLogP2.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-Dimethyl-1-(toluene-4-sulfonyl)-piperidin-4-one
CID 3109998
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-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
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
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
Azocan-1-yl-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 25162393
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one (CID 74627740) is 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one is Cc1ccc(S(=O)(=O)N2CC3CC(=O)CC(C)(C3)C2)cc1.
What is the InChIKey of 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is MKJKIAFBEUFBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-3-5-15(6-4-12)21(19,20)17-10-13-7-14(18)9-16(2,8-13)11-17/h3-6,13H,7-11H2,1-2H3.
What are the key properties of 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one?
1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 307.41 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 74627740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).