1-methyl-3-(4-methylphenyl)sulfonyl-5-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one

C19H27NO3S — CID 74627756

IUPAC1-methyl-3-(4-methylphenyl)sulfonyl-5-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one
SMILESCc1ccc(S(=O)(=O)N2CC3(C)CC(=O)CC(C(C)C)(C2)C3)cc1
InChIInChI=1S/C19H27NO3S/c1-14(2)19-10-16(21)9-18(4,11-19)12-20(13-19)24(22,23)17-7-5-15(3)6-8-17/h5-8,14H,9-13H2,1-4H3
InChIKeyZOSOQVSKDLZDFI-UHFFFAOYSA-N
MW349.50 g/mol
LogP3.40
Rot. Bonds3

About 1-methyl-3-(4-methylphenyl)sulfonyl-5-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one

1-methyl-3-(4-methylphenyl)sulfonyl-5-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one (PubChem CID 74627756) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-methyl-3-(4-methylphenyl)sulfonyl-5-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name1-methyl-3-(4-methylphenyl)sulfonyl-5-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one
PubChem CID74627756
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name1-methyl-3-(4-methylphenyl)sulfonyl-5-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one
SMILESCc1ccc(S(=O)(=O)N2CC3(C)CC(=O)CC(C(C)C)(C2)C3)cc1
InChIInChI=1S/C19H27NO3S/c1-14(2)19-10-16(21)9-18(4,11-19)12-20(13-19)24(22,23)17-7-5-15(3)6-8-17/h5-8,14H,9-13H2,1-4H3
InChIKeyZOSOQVSKDLZDFI-UHFFFAOYSA-N
XLogP3.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Cyclohexyl-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 3874660
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
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
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
5,5-Dimethyl-2-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1,3-cyclohexanedione
CID 1477696
N,N-dimethyl-4-phenyl-1-(phenylsulfonyl)-4-piperidinecarboxamide
CID 2221650
1-[4-Methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
CID 53384230

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylphenyl)sulfonyl-5-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of 1-methyl-3-(4-methylphenyl)sulfonyl-5-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one (CID 74627756) is 1-methyl-3-(4-methylphenyl)sulfonyl-5-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for 1-methyl-3-(4-methylphenyl)sulfonyl-5-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for 1-methyl-3-(4-methylphenyl)sulfonyl-5-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one is Cc1ccc(S(=O)(=O)N2CC3(C)CC(=O)CC(C(C)C)(C2)C3)cc1.
What is the InChIKey of 1-methyl-3-(4-methylphenyl)sulfonyl-5-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is ZOSOQVSKDLZDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-14(2)19-10-16(21)9-18(4,11-19)12-20(13-19)24(22,23)17-7-5-15(3)6-8-17/h5-8,14H,9-13H2,1-4H3.
What are the key properties of 1-methyl-3-(4-methylphenyl)sulfonyl-5-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one?
1-methyl-3-(4-methylphenyl)sulfonyl-5-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 349.50 g/mol, XLogP of 3.40, 3 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-5-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 74627756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).