methyl 4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate

C22H23NO5S — CID 71808954

IUPACmethyl 4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)cc1
InChIInChI=1S/C22H23NO5S/c1-28-22(25)16-9-7-15(8-10-16)21(24)23-17-11-12-18(23)14-20(13-17)29(26,27)19-5-3-2-4-6-19/h2-10,17-18,20H,11-14H2,1H3
InChIKeyCILXXCFVXYIHLN-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.08
Rot. Bonds4

About methyl 4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate

methyl 4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate (PubChem CID 71808954) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
PubChem CID71808954
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Namemethyl 4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)cc1
InChIInChI=1S/C22H23NO5S/c1-28-22(25)16-9-7-15(8-10-16)21(24)23-17-11-12-18(23)14-20(13-17)29(26,27)19-5-3-2-4-6-19/h2-10,17-18,20H,11-14H2,1H3
InChIKeyCILXXCFVXYIHLN-UHFFFAOYSA-N
XLogP3.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate with MolForge

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Related Compounds

Methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate
CID 3394424
methyl 4-(3,4-dihydro-2H-thiochromen-4-ylcarbamoyl)benzoate
CID 16278316
Methyl 4-[[1-(4-methylsulfonylphenyl)ethylamino]methyl]benzoate
CID 45856505
Methyl 4-(2-(3-fluorophenyl)thiazolidine-3-carbonyl)benzoate
CID 86264776
Methyl 4-[3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-2-yl]benzoate
CID 16254101
Methyl 4-[(2-phenylsulfanylpropanoylamino)methyl]benzoate
CID 16298128
Methyl 4-{cyclopropyl[2-(thiophen-2-yl)ethyl]carbamoyl}benzoate
CID 71781406
Methyl 4-[4-(thiophen-2-yl)piperidine-1-carbonyl]benzoate
CID 71786872
Methyl 4-[4-(thiophen-3-yl)piperidine-1-carbonyl]benzoate
CID 71786977
Methyl 4-(4-(methylsulfonyl)piperidine-1-carbonyl)benzoate
CID 71805670
methyl 4-(((1R,5S)-3-(phenylsulfonyl)-8-azabicyclo[3.2.1]octan-8-yl)sulfonyl)benzoate
CID 71808995
Methyl 4-(3-((4-chlorophenyl)sulfonyl)azetidine-1-carbonyl)benzoate
CID 71809474

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate?
The IUPAC name of methyl 4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate (CID 71808954) is methyl 4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate?
The canonical SMILES for methyl 4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2C3CCC2CC(S(=O)(=O)c2ccccc2)C3)cc1.
What is the InChIKey of methyl 4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate?
The InChIKey is CILXXCFVXYIHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-28-22(25)16-9-7-15(8-10-16)21(24)23-17-11-12-18(23)14-20(13-17)29(26,27)19-5-3-2-4-6-19/h2-10,17-18,20H,11-14H2,1H3.
What are the key properties of methyl 4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate?
methyl 4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate has a molecular weight of 413.50 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate is sourced from PubChem (CID 71808954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).