[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone

C20H22N2O3S — CID 133126975

IUPAC[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H]2CC[C@@H](C1)N(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C20H22N2O3S/c23-20(17-7-3-1-4-8-17)21-13-16-11-12-18(15-21)22(14-16)26(24,25)19-9-5-2-6-10-19/h1-10,16,18H,11-15H2/t16-,18+/m1/s1
InChIKeyQFKFPHXYTGYDQD-AEFFLSMTSA-N
MW370.47 g/mol
LogP2.61
Rot. Bonds3

About [(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone

[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone (PubChem CID 133126975) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is [(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
PubChem CID133126975
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H]2CC[C@@H](C1)N(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C20H22N2O3S/c23-20(17-7-3-1-4-8-17)21-13-16-11-12-18(15-21)22(14-16)26(24,25)19-9-5-2-6-10-19/h1-10,16,18H,11-15H2/t16-,18+/m1/s1
InChIKeyQFKFPHXYTGYDQD-AEFFLSMTSA-N
XLogP2.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 133138684
[6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 156603157
(1S,5R)-3-benzoyl-N,N-diethyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72907891
1-[(1R,5S)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-phenylbutan-1-one
CID 133134019
1-(3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl)-2-(cyclopropylmethylsulfanyl)ethanone
CID 156606550
phenyl-[(1R,5R)-6-(2-propoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72925888
(1S,5R)-6-(2-chlorophenyl)sulfonyl-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72930159
5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 72857451
[(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 72903785
[(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
CID 72876743
[4-(4-benzoyl-2-methylpiperazin-1-yl)sulfonylphenyl]-phenylmethanone
CID 59007124
[4-(benzenesulfonyl)phenyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 3146246

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone?
The IUPAC name of [(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone (CID 133126975) is [(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone.
What is the SMILES notation for [(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone?
The canonical SMILES for [(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone is O=C(c1ccccc1)N1C[C@H]2CC[C@@H](C1)N(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of [(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone?
The InChIKey is QFKFPHXYTGYDQD-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H22N2O3S/c23-20(17-7-3-1-4-8-17)21-13-16-11-12-18(15-21)22(14-16)26(24,25)19-9-5-2-6-10-19/h1-10,16,18H,11-15H2/t16-,18+/m1/s1.
What are the key properties of [(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone?
[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone has a molecular weight of 370.47 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone is sourced from PubChem (CID 133126975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).