[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone

C24H28N2O6S2 — CID 90591357

IUPAC[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C24H28N2O6S2/c27-24(18-6-10-22(11-7-18)34(30,31)25-12-14-32-15-13-25)26-19-8-9-20(26)17-23(16-19)33(28,29)21-4-2-1-3-5-21/h1-7,10-11,19-20,23H,8-9,12-17H2
InChIKeyOJFFRGGLUUDZOZ-UHFFFAOYSA-N
MW504.63 g/mol
LogP2.32
Rot. Bonds5

About [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone

[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 90591357) has the molecular formula C24H28N2O6S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID90591357
Molecular FormulaC24H28N2O6S2
Molecular Weight504.63 g/mol
Exact Mass504.14
IUPAC Name[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C24H28N2O6S2/c27-24(18-6-10-22(11-7-18)34(30,31)25-12-14-32-15-13-25)26-19-8-9-20(26)17-23(16-19)33(28,29)21-4-2-1-3-5-21/h1-7,10-11,19-20,23H,8-9,12-17H2
InChIKeyOJFFRGGLUUDZOZ-UHFFFAOYSA-N
XLogP2.32
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90590885
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone
CID 90591304
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 90591472
(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90591104
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(furan-3-yl)methanone
CID 71808979
(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 90591106
[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone
CID 97415140
[(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]-(2,1,3-benzothiadiazol-5-yl)methanone
CID 98193070
(4-benzylpiperidin-1-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 26590971
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-thiophen-2-ylphenyl)methanone
CID 90591444
[4-(benzenesulfonyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 70703458

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone (CID 90591357) is [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone is O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is OJFFRGGLUUDZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S2/c27-24(18-6-10-22(11-7-18)34(30,31)25-12-14-32-15-13-25)26-19-8-9-20(26)17-23(16-19)33(28,29)21-4-2-1-3-5-21/h1-7,10-11,19-20,23H,8-9,12-17H2.
What are the key properties of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 504.63 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 90591357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).