3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

C18H26N2O3S2 — CID 133129289

IUPAC3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCSCc1ccccc1)C2
InChIInChI=1S/C18H26N2O3S2/c1-25(22,23)19-11-16-7-8-17(13-19)20(12-16)18(21)9-10-24-14-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3/t16-,17+/m1/s1
InChIKeyIBEOLPNVOJXATQ-SJORKVTESA-N
MW382.55 g/mol
LogP2.19
Rot. Bonds6

About 3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (PubChem CID 133129289) has the molecular formula C18H26N2O3S2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
PubChem CID133129289
Molecular FormulaC18H26N2O3S2
Molecular Weight382.55 g/mol
Exact Mass382.14
IUPAC Name3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
SMILESCS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCSCc1ccccc1)C2
InChIInChI=1S/C18H26N2O3S2/c1-25(22,23)19-11-16-7-8-17(13-19)20(12-16)18(21)9-10-24-14-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3/t16-,17+/m1/s1
InChIKeyIBEOLPNVOJXATQ-SJORKVTESA-N
XLogP2.19
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenoxybutan-1-one
CID 72849609
(1S,5S)-N,N-dimethyl-6-(3-phenylpropanoyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133119782
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-2-ylsulfanylethanone
CID 70787705
(1R,5R)-6-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72926342
(1R,5R)-6-benzyl-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 70739460
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-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 70783596
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
4,6-dimethyl-5-[3-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl]-1H-pyrimidin-2-one
CID 72881915
1-[(1R,5S)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one
CID 133134019
(1R,5R)-6-[3-(4-hydroxyphenyl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 72874417
N-(3-benzylsulfanylpropyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 56920016

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The IUPAC name of 3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one (CID 133129289) is 3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one.
What is the SMILES notation for 3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The canonical SMILES for 3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is CS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCSCc1ccccc1)C2.
What is the InChIKey of 3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
The InChIKey is IBEOLPNVOJXATQ-SJORKVTESA-N. The full InChI is InChI=1S/C18H26N2O3S2/c1-25(22,23)19-11-16-7-8-17(13-19)20(12-16)18(21)9-10-24-14-15-5-3-2-4-6-15/h2-6,16-17H,7-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of 3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one?
3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one has a molecular weight of 382.55 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one is sourced from PubChem (CID 133129289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).