[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone

C19H21N3O3S — CID 133138684

IUPAC[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1C[C@H]2CC[C@@H](C1)N(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C19H21N3O3S/c23-19(18-8-4-5-11-20-18)21-12-15-9-10-16(14-21)22(13-15)26(24,25)17-6-2-1-3-7-17/h1-8,11,15-16H,9-10,12-14H2/t15-,16+/m1/s1
InChIKeyUBAQGTYEFKDJHM-CVEARBPZSA-N
MW371.46 g/mol
LogP2.01
Rot. Bonds3

About [(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone

[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone (PubChem CID 133138684) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is [(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
PubChem CID133138684
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1C[C@H]2CC[C@@H](C1)N(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C19H21N3O3S/c23-19(18-8-4-5-11-20-18)21-12-15-9-10-16(14-21)22(13-15)26(24,25)17-6-2-1-3-7-17/h1-8,11,15-16H,9-10,12-14H2/t15-,16+/m1/s1
InChIKeyUBAQGTYEFKDJHM-CVEARBPZSA-N
XLogP2.01
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
CID 133126975
[6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 156603157
(1S,5R)-N-benzyl-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72847915
[(1S,5R)-6-(1-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
CID 72876743
pyridin-2-yl-[(1S,5S)-6-(3-pyrrol-1-ylpropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133119100
[(1S,5S)-6-(3-phenylmethoxypropyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 133132692
N-benzyl-2-[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
CID 72891370
cyclobutyl-[(1R,5S)-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133119861
[(1R,5S)-6-(1-methylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone
CID 164642742
2-(2-methoxyethoxy)-1-[(1R,5S)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 133138754
3-(2-methylimidazol-1-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
CID 72852355
1-methyl-5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidine-2,4-dione
CID 72863080

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone (CID 133138684) is [(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)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]-pyridin-2-ylmethanone?
The InChIKey is UBAQGTYEFKDJHM-CVEARBPZSA-N. The full InChI is InChI=1S/C19H21N3O3S/c23-19(18-8-4-5-11-20-18)21-12-15-9-10-16(14-21)22(13-15)26(24,25)17-6-2-1-3-7-17/h1-8,11,15-16H,9-10,12-14H2/t15-,16+/m1/s1.
What are the key properties of [(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone?
[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-2-ylmethanone has a molecular weight of 371.46 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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]-pyridin-2-ylmethanone is sourced from PubChem (CID 133138684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).