2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone

C16H20F2N2O3S — CID 70783596

IUPAC2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)Cc1ccc(F)cc1F)C2
InChIInChI=1S/C16H20F2N2O3S/c1-24(22,23)19-8-11-2-5-14(10-19)20(9-11)16(21)6-12-3-4-13(17)7-15(12)18/h3-4,7,11,14H,2,5-6,8-10H2,1H3/t11-,14+/m0/s1
InChIKeyZSDQBJNZSBPEBE-SMDDNHRTSA-N
MW358.41 g/mol
LogP1.39
Rot. Bonds3

About 2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone

2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone (PubChem CID 70783596) has the molecular formula C16H20F2N2O3S and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
PubChem CID70783596
Molecular FormulaC16H20F2N2O3S
Molecular Weight358.41 g/mol
Exact Mass358.12
IUPAC Name2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)Cc1ccc(F)cc1F)C2
InChIInChI=1S/C16H20F2N2O3S/c1-24(22,23)19-8-11-2-5-14(10-19)20(9-11)16(21)6-12-3-4-13(17)7-15(12)18/h3-4,7,11,14H,2,5-6,8-10H2,1H3/t11-,14+/m0/s1
InChIKeyZSDQBJNZSBPEBE-SMDDNHRTSA-N
XLogP1.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5R)-N-(3-fluorophenyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 70764353
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
CID 70787705
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one
CID 72849609
2-imidazo[1,2-a]pyridin-3-yl-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70783191
3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 133129289
1-[(1S,5S)-3-azabicyclo[3.3.1]nonan-3-yl]-2-(2,4-difluorophenyl)ethanone
CID 133114383
3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one
CID 72926465
2-(2,4-difluorophenyl)-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]ethanone
CID 128984802
[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70773302
2-(2,4-difluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110488890
1-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2,4-difluorophenyl)ethanone
CID 102783621
1-(3-bromo-4-methylpiperidin-1-yl)-2-(2,4-difluorophenyl)ethanone
CID 102962097

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone (CID 70783596) is 2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone is CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)Cc1ccc(F)cc1F)C2.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The InChIKey is ZSDQBJNZSBPEBE-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H20F2N2O3S/c1-24(22,23)19-8-11-2-5-14(10-19)20(9-11)16(21)6-12-3-4-13(17)7-15(12)18/h3-4,7,11,14H,2,5-6,8-10H2,1H3/t11-,14+/m0/s1.
What are the key properties of 2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone has a molecular weight of 358.41 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone is sourced from PubChem (CID 70783596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).