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

C19H26N2O3S — CID 72903785

IUPAC[(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C19H26N2O3S/c22-19(17-7-4-8-17)20-11-16-9-10-18(13-20)21(12-16)25(23,24)14-15-5-2-1-3-6-15/h1-3,5-6,16-18H,4,7-14H2/t16-,18+/m0/s1
InChIKeyPKBJDBYMXKTEPC-FUHWJXTLSA-N
MW362.50 g/mol
LogP2.24
Rot. Bonds4

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

[(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone (PubChem CID 72903785) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is [(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
PubChem CID72903785
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name[(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C19H26N2O3S/c22-19(17-7-4-8-17)20-11-16-9-10-18(13-20)21(12-16)25(23,24)14-15-5-2-1-3-6-15/h1-3,5-6,16-18H,4,7-14H2/t16-,18+/m0/s1
InChIKeyPKBJDBYMXKTEPC-FUHWJXTLSA-N
XLogP2.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 156603157
cyclobutyl-[(1R,5S)-6-pyridin-3-ylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133119861
1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone
CID 133114974
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one
CID 91940475
cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72859947
2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid
CID 72864892
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 155545888
[(1R,5S)-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
CID 133126975
2-[4-(1-benzylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55686496
(1-benzylsulfonyl-4-sulfanylpyrrolidin-2-yl)-piperidin-1-ylmethanone
CID 18618333

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone?
The IUPAC name of [(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone (CID 72903785) is [(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone.
What is the SMILES notation for [(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone?
The canonical SMILES for [(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone is O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(S(=O)(=O)Cc1ccccc1)C2.
What is the InChIKey of [(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone?
The InChIKey is PKBJDBYMXKTEPC-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H26N2O3S/c22-19(17-7-4-8-17)20-11-16-9-10-18(13-20)21(12-16)25(23,24)14-15-5-2-1-3-6-15/h1-3,5-6,16-18H,4,7-14H2/t16-,18+/m0/s1.
What are the key properties of [(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone?
[(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone has a molecular weight of 362.50 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone is sourced from PubChem (CID 72903785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).