methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate

C22H23NO5S — CID 90591494

IUPACmethyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C22H23NO5S/c1-28-22(25)20-10-6-5-9-19(20)21(24)23-15-11-12-16(23)14-18(13-15)29(26,27)17-7-3-2-4-8-17/h2-10,15-16,18H,11-14H2,1H3
InChIKeyRDFAFIUHLSTXRF-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.08
Rot. Bonds4

About methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate

methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate (PubChem CID 90591494) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
PubChem CID90591494
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Namemethyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2
InChIInChI=1S/C22H23NO5S/c1-28-22(25)20-10-6-5-9-19(20)21(24)23-15-11-12-16(23)14-18(13-15)29(26,27)17-7-3-2-4-8-17/h2-10,15-16,18H,11-14H2,1H3
InChIKeyRDFAFIUHLSTXRF-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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate?
The IUPAC name of methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate (CID 90591494) is methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate.
What is the SMILES notation for methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate?
The canonical SMILES for methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate is COC(=O)c1ccccc1C(=O)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2.
What is the InChIKey of methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate?
The InChIKey is RDFAFIUHLSTXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-28-22(25)20-10-6-5-9-19(20)21(24)23-15-11-12-16(23)14-18(13-15)29(26,27)17-7-3-2-4-8-17/h2-10,15-16,18H,11-14H2,1H3.
What are the key properties of methyl 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate?
methyl 2-[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 2-[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoate is sourced from PubChem (CID 90591494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).