3-(3-heptyl-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)-N-methylbenzenesulfonamide

C22H36N2O3S — CID 11373195

IUPAC3-(3-heptyl-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)-N-methylbenzenesulfonamide
SMILESCCCCCCCN1CC2CCC(C1)C2(OC)c1cccc(S(=O)(=O)NC)c1
InChIInChI=1S/C22H36N2O3S/c1-4-5-6-7-8-14-24-16-19-12-13-20(17-24)22(19,27-3)18-10-9-11-21(15-18)28(25,26)23-2/h9-11,15,19-20,23H,4-8,12-14,16-17H2,1-3H3
InChIKeyPJGPBWOQSAXYSC-UHFFFAOYSA-N
MW408.61 g/mol
LogP3.75
Rot. Bonds10

About 3-(3-heptyl-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)-N-methylbenzenesulfonamide

3-(3-heptyl-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)-N-methylbenzenesulfonamide (PubChem CID 11373195) has the molecular formula C22H36N2O3S and a molecular weight of 408.61 g/mol. Its IUPAC name is 3-(3-heptyl-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(3-heptyl-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)-N-methylbenzenesulfonamide
PubChem CID11373195
Molecular FormulaC22H36N2O3S
Molecular Weight408.61 g/mol
Exact Mass408.24
IUPAC Name3-(3-heptyl-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)-N-methylbenzenesulfonamide
SMILESCCCCCCCN1CC2CCC(C1)C2(OC)c1cccc(S(=O)(=O)NC)c1
InChIInChI=1S/C22H36N2O3S/c1-4-5-6-7-8-14-24-16-19-12-13-20(17-24)22(19,27-3)18-10-9-11-21(15-18)28(25,26)23-2/h9-11,15,19-20,23H,4-8,12-14,16-17H2,1-3H3
InChIKeyPJGPBWOQSAXYSC-UHFFFAOYSA-N
XLogP3.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-heptyl-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-(3-heptyl-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)-N-methylbenzenesulfonamide (CID 11373195) is 3-(3-heptyl-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-(3-heptyl-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-(3-heptyl-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)-N-methylbenzenesulfonamide is CCCCCCCN1CC2CCC(C1)C2(OC)c1cccc(S(=O)(=O)NC)c1.
What is the InChIKey of 3-(3-heptyl-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)-N-methylbenzenesulfonamide?
The InChIKey is PJGPBWOQSAXYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O3S/c1-4-5-6-7-8-14-24-16-19-12-13-20(17-24)22(19,27-3)18-10-9-11-21(15-18)28(25,26)23-2/h9-11,15,19-20,23H,4-8,12-14,16-17H2,1-3H3.
What are the key properties of 3-(3-heptyl-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)-N-methylbenzenesulfonamide?
3-(3-heptyl-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)-N-methylbenzenesulfonamide has a molecular weight of 408.61 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-heptyl-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 11373195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).