6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane]

C29H29NO3S — CID 70152617

IUPAC6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane]
SMILESO=S(=O)(c1ccccc1)C1CC2(c3ccccc3)N(Cc3ccccc3)C1CCC21C=CCO1
InChIInChI=1S/C29H29NO3S/c31-34(32,25-15-8-3-9-16-25)27-21-29(24-13-6-2-7-14-24)28(18-10-20-33-28)19-17-26(27)30(29)22-23-11-4-1-5-12-23/h1-16,18,26-27H,17,19-22H2
InChIKeyQHPWFYJHPDWXTB-UHFFFAOYSA-N
MW471.62 g/mol
LogP5.12
Rot. Bonds5

About 6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane]

6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane] (PubChem CID 70152617) has the molecular formula C29H29NO3S and a molecular weight of 471.62 g/mol. Its IUPAC name is 6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane].

Molecular Properties

Compound Name6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane]
PubChem CID70152617
Molecular FormulaC29H29NO3S
Molecular Weight471.62 g/mol
Exact Mass471.19
IUPAC Name6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane]
SMILESO=S(=O)(c1ccccc1)C1CC2(c3ccccc3)N(Cc3ccccc3)C1CCC21C=CCO1
InChIInChI=1S/C29H29NO3S/c31-34(32,25-15-8-3-9-16-25)27-21-29(24-13-6-2-7-14-24)28(18-10-20-33-28)19-17-26(27)30(29)22-23-11-4-1-5-12-23/h1-16,18,26-27H,17,19-22H2
InChIKeyQHPWFYJHPDWXTB-UHFFFAOYSA-N
XLogP5.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane]?
The IUPAC name of 6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane] (CID 70152617) is 6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane].
What is the SMILES notation for 6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane]?
The canonical SMILES for 6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane] is O=S(=O)(c1ccccc1)C1CC2(c3ccccc3)N(Cc3ccccc3)C1CCC21C=CCO1.
What is the InChIKey of 6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane]?
The InChIKey is QHPWFYJHPDWXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3S/c31-34(32,25-15-8-3-9-16-25)27-21-29(24-13-6-2-7-14-24)28(18-10-20-33-28)19-17-26(27)30(29)22-23-11-4-1-5-12-23/h1-16,18,26-27H,17,19-22H2.
What are the key properties of 6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane]?
6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane] has a molecular weight of 471.62 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(benzenesulfonyl)-8'-benzyl-1'-phenylspiro[2H-furan-5,2'-8-azabicyclo[3.2.1]octane] is sourced from PubChem (CID 70152617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).