N-[(1S)-1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide

C25H36N2O2S — CID 58624053

About N-[(1S)-1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide

N-[(1S)-1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide (PubChem CID 58624053) has the molecular formula C25H36N2O2S and a molecular weight of 428.64 g/mol. Its IUPAC name is N-[(1S)-1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(1S)-1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide
• PubChem CID: 58624053
• Molecular Formula: C25H36N2O2S
• Molecular Weight: 428.64 g/mol
• Exact Mass: 428.25
• IUPAC Name: N-[(1S)-1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide
• SMILES: CS(=O)(=O)N[C@H]1CC2(CCN(C[C@H]3CC[C@H]4CC=C[C@@H](C4)C3)CC2)c2ccccc21
• InChI: InChI=1S/C25H36N2O2S/c1-30(28,29)26-24-17-25(23-8-3-2-7-22(23)24)11-13-27(14-12-25)18-21-10-9-19-5-4-6-20(15-19)16-21/h2-4,6-8,19-21,24,26H,5,9-18H2,1H3/t19-,20+,21+,24+/m1/s1
• InChIKey: LRTSRFSUTFYTOR-XBJMDHIQSA-N
• XLogP: 4.40
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.64
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide?

The IUPAC name of N-[(1S)-1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide (CID 58624053) is N-[(1S)-1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide.

What is the SMILES notation for N-[(1S)-1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide?

The canonical SMILES for N-[(1S)-1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CC2(CCN(C[C@H]3CC[C@H]4CC=C[C@@H](C4)C3)CC2)c2ccccc21.

What is the InChIKey of N-[(1S)-1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide?

The InChIKey is LRTSRFSUTFYTOR-XBJMDHIQSA-N. The full InChI is InChI=1S/C25H36N2O2S/c1-30(28,29)26-24-17-25(23-8-3-2-7-22(23)24)11-13-27(14-12-25)18-21-10-9-19-5-4-6-20(15-19)16-21/h2-4,6-8,19-21,24,26H,5,9-18H2,1H3/t19-,20+,21+,24+/m1/s1.

What are the key properties of N-[(1S)-1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide?

N-[(1S)-1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide has a molecular weight of 428.64 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1'-[[(1S,3S,6S)-3-bicyclo[4.3.1]dec-8-enyl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide is sourced from PubChem (CID 58624053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).