[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone

C19H23N3O4S — CID 121140177

IUPAC[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
SMILESCOc1nn(C)cc1C(=O)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C19H23N3O4S/c1-21-12-17(18(20-21)26-2)19(23)22-13-8-9-14(22)11-16(10-13)27(24,25)15-6-4-3-5-7-15/h3-7,12-14,16H,8-11H2,1-2H3
InChIKeyFNFQKJKMZJOGFD-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.04
Rot. Bonds4

About [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone

[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone (PubChem CID 121140177) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
PubChem CID121140177
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
SMILESCOc1nn(C)cc1C(=O)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C19H23N3O4S/c1-21-12-17(18(20-21)26-2)19(23)22-13-8-9-14(22)11-16(10-13)27(24,25)15-6-4-3-5-7-15/h3-7,12-14,16H,8-11H2,1-2H3
InChIKeyFNFQKJKMZJOGFD-UHFFFAOYSA-N
XLogP2.04
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
CID 90591494
[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 98193107
1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-(3-methoxyphenoxy)ethanone
CID 90591334
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
CID 90591538
[(1R,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-methylpyrazin-2-yl)methanone
CID 98193036
[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]-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90591551
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(furan-3-yl)methanone
CID 71808979
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(5-chlorothiophen-2-yl)methanone
CID 71808946
(3-methoxy-1-methylpyrazol-4-yl)-(4-phenylpiperidin-1-yl)methanone
CID 155954055
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyrazin-2-ylmethanone
CID 90591300
(E)-1-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
CID 90591450

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone?
The IUPAC name of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone (CID 121140177) is [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone is COc1nn(C)cc1C(=O)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone?
The InChIKey is FNFQKJKMZJOGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-21-12-17(18(20-21)26-2)19(23)22-13-8-9-14(22)11-16(10-13)27(24,25)15-6-4-3-5-7-15/h3-7,12-14,16H,8-11H2,1-2H3.
What are the key properties of [3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone?
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone has a molecular weight of 389.48 g/mol, XLogP of 2.04, 4 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]-(3-methoxy-1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 121140177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).