[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone

C24H25N3O4S — CID 90591551

IUPAC[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)[nH]n1
InChIInChI=1S/C24H25N3O4S/c1-31-23-10-6-5-9-20(23)21-15-22(26-25-21)24(28)27-16-11-12-17(27)14-19(13-16)32(29,30)18-7-3-2-4-8-18/h2-10,15-17,19H,11-14H2,1H3,(H,25,26)
InChIKeyMXMQGUGWOYBWPZ-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.69
Rot. Bonds5

About [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone

[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 90591551) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID90591551
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1ccccc1-c1cc(C(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)[nH]n1
InChIInChI=1S/C24H25N3O4S/c1-31-23-10-6-5-9-20(23)21-15-22(26-25-21)24(28)27-16-11-12-17(27)14-19(13-16)32(29,30)18-7-3-2-4-8-18/h2-10,15-17,19H,11-14H2,1H3,(H,25,26)
InChIKeyMXMQGUGWOYBWPZ-UHFFFAOYSA-N
XLogP3.69
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
CID 90591494
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590219
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 121140177
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone
CID 90591334
[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methylpyrazin-2-yl)methanone
CID 98193036
(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90615990
3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 156565673
[(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]-(2,5-dimethylfuran-3-yl)methanone
CID 98193107
[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone
CID 98193070
(2-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590805
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(furan-3-yl)methanone
CID 71808979

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 90591551) is [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone is COc1ccccc1-c1cc(C(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)[nH]n1.
What is the InChIKey of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is MXMQGUGWOYBWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-31-23-10-6-5-9-20(23)21-15-22(26-25-21)24(28)27-16-11-12-17(27)14-19(13-16)32(29,30)18-7-3-2-4-8-18/h2-10,15-17,19H,11-14H2,1H3,(H,25,26).
What are the key properties of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 451.55 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 90591551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).