methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate

C21H23NO6S2 — CID 71808995

IUPACmethyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)cc1
InChIInChI=1S/C21H23NO6S2/c1-28-21(23)15-7-11-19(12-8-15)30(26,27)22-16-9-10-17(22)14-20(13-16)29(24,25)18-5-3-2-4-6-18/h2-8,11-12,16-17,20H,9-10,13-14H2,1H3
InChIKeyVIBOSNAORSQBMS-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.63
Rot. Bonds5

About methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate

methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate (PubChem CID 71808995) has the molecular formula C21H23NO6S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate
PubChem CID71808995
Molecular FormulaC21H23NO6S2
Molecular Weight449.55 g/mol
Exact Mass449.10
IUPAC Namemethyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)cc1
InChIInChI=1S/C21H23NO6S2/c1-28-21(23)15-7-11-19(12-8-15)30(26,27)22-16-9-10-17(22)14-20(13-16)29(24,25)18-5-3-2-4-6-18/h2-8,11-12,16-17,20H,9-10,13-14H2,1H3
InChIKeyVIBOSNAORSQBMS-UHFFFAOYSA-N
XLogP2.63
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate with MolForge

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Related Compounds

3-(benzenesulfonyl)-8-(4-chlorophenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 90591648
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
(1S,5R)-3-(benzenesulfonyl)-8-methylsulfonyl-8-azabicyclo[3.2.1]octane
CID 97417329
(1R,5R)-3-(benzenesulfonyl)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octane
CID 98193012
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride
CID 120719611
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90591357
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-fluorophenyl)methanone
CID 90591304
3-(benzenesulfonyl)-8-[4-(3,4-dichlorophenyl)phenyl]sulfonyl-8-azabicyclo[3.2.1]octane
CID 121140192
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
CID 90591538
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
(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 methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate?
The IUPAC name of methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate (CID 71808995) is methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)cc1.
What is the InChIKey of methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate?
The InChIKey is VIBOSNAORSQBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6S2/c1-28-21(23)15-7-11-19(12-8-15)30(26,27)22-16-9-10-17(22)14-20(13-16)29(24,25)18-5-3-2-4-6-18/h2-8,11-12,16-17,20H,9-10,13-14H2,1H3.
What are the key properties of methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate?
methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate has a molecular weight of 449.55 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]benzoate is sourced from PubChem (CID 71808995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).