6'-(benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]

C23H27NO4S — CID 5257708

IUPAC6'-(benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
SMILESCC1(S(=O)(=O)c2ccccc2)CC2N(Cc3ccccc3)C1CCC21OCCO1
InChIInChI=1S/C23H27NO4S/c1-22(29(25,26)19-10-6-3-7-11-19)16-21-23(27-14-15-28-23)13-12-20(22)24(21)17-18-8-4-2-5-9-18/h2-11,20-21H,12-17H2,1H3
InChIKeyWJPQMRDIIJFITA-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.40
Rot. Bonds4

About 6'-(benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]

6'-(benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] (PubChem CID 5257708) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is 6'-(benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane].

Molecular Properties

Compound Name6'-(benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
PubChem CID5257708
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name6'-(benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]
SMILESCC1(S(=O)(=O)c2ccccc2)CC2N(Cc3ccccc3)C1CCC21OCCO1
InChIInChI=1S/C23H27NO4S/c1-22(29(25,26)19-10-6-3-7-11-19)16-21-23(27-14-15-28-23)13-12-20(22)24(21)17-18-8-4-2-5-9-18/h2-11,20-21H,12-17H2,1H3
InChIKeyWJPQMRDIIJFITA-UHFFFAOYSA-N
XLogP3.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6'-(benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6'-(benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The IUPAC name of 6'-(benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] (CID 5257708) is 6'-(benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane].
What is the SMILES notation for 6'-(benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The canonical SMILES for 6'-(benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] is CC1(S(=O)(=O)c2ccccc2)CC2N(Cc3ccccc3)C1CCC21OCCO1.
What is the InChIKey of 6'-(benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
The InChIKey is WJPQMRDIIJFITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-22(29(25,26)19-10-6-3-7-11-19)16-21-23(27-14-15-28-23)13-12-20(22)24(21)17-18-8-4-2-5-9-18/h2-11,20-21H,12-17H2,1H3.
What are the key properties of 6'-(benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane]?
6'-(benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] has a molecular weight of 413.54 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(benzenesulfonyl)-8'-benzyl-6'-methylspiro[1,3-dioxolane-2,2'-8-azabicyclo[3.2.1]octane] is sourced from PubChem (CID 5257708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).