[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone

C21H23NO3S — CID 90591538

IUPAC[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)c1
InChIInChI=1S/C21H23NO3S/c1-15-6-5-7-16(12-15)21(23)22-17-10-11-18(22)14-20(13-17)26(24,25)19-8-3-2-4-9-19/h2-9,12,17-18,20H,10-11,13-14H2,1H3
InChIKeyIADTXWXGFTWZOL-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.60
Rot. Bonds3

About [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone

[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone (PubChem CID 90591538) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
PubChem CID90591538
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)c1
InChIInChI=1S/C21H23NO3S/c1-15-6-5-7-16(12-15)21(23)22-17-10-11-18(22)14-20(13-17)26(24,25)19-8-3-2-4-9-19/h2-9,12,17-18,20H,10-11,13-14H2,1H3
InChIKeyIADTXWXGFTWZOL-UHFFFAOYSA-N
XLogP3.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone
CID 97415140
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone
CID 90591304
[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone
CID 98193070
[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-benzodioxol-5-yl)methanone
CID 98193084
[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 98193107
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(furan-3-yl)methanone
CID 71808979
[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methylpyrazin-2-yl)methanone
CID 98193036
(E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
CID 90591450
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 90591472
1-[3-[[(1R,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]ethanone
CID 97415165
methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
CID 90591494
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-thiophen-2-ylphenyl)methanone
CID 90591444

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone?
The IUPAC name of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone (CID 90591538) is [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)c1.
What is the InChIKey of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone?
The InChIKey is IADTXWXGFTWZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-15-6-5-7-16(12-15)21(23)22-17-10-11-18(22)14-20(13-17)26(24,25)19-8-3-2-4-9-19/h2-9,12,17-18,20H,10-11,13-14H2,1H3.
What are the key properties of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone?
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone has a molecular weight of 369.49 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 90591538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).