N-[(1S)-1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide

C22H29FN2O2S — CID 58624087

About N-[(1S)-1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide

N-[(1S)-1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide (PubChem CID 58624087) has the molecular formula C22H29FN2O2S and a molecular weight of 404.55 g/mol. Its IUPAC name is N-[(1S)-1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(1S)-1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide
• PubChem CID: 58624087
• Molecular Formula: C22H29FN2O2S
• Molecular Weight: 404.55 g/mol
• Exact Mass: 404.19
• IUPAC Name: N-[(1S)-1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide
• SMILES: CS(=O)(=O)N[C@H]1CC2(CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)c2cc(F)ccc21
• InChI: InChI=1S/C22H29FN2O2S/c1-28(26,27)24-21-13-22(20-12-18(23)4-5-19(20)21)6-8-25(9-7-22)14-17-11-15-2-3-16(17)10-15/h2-5,12,15-17,21,24H,6-11,13-14H2,1H3/t15-,16-,17+,21-/m0/s1
• InChIKey: XQQOQCDRBUVSDM-OPOADAIRSA-N
• XLogP: 3.37
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.55
LogP ≤ 5	3.37
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'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide?

The IUPAC name of N-[(1S)-1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide (CID 58624087) is N-[(1S)-1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide.

What is the SMILES notation for N-[(1S)-1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide?

The canonical SMILES for N-[(1S)-1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CC2(CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)c2cc(F)ccc21.

What is the InChIKey of N-[(1S)-1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide?

The InChIKey is XQQOQCDRBUVSDM-OPOADAIRSA-N. The full InChI is InChI=1S/C22H29FN2O2S/c1-28(26,27)24-21-13-22(20-12-18(23)4-5-19(20)21)6-8-25(9-7-22)14-17-11-15-2-3-16(17)10-15/h2-5,12,15-17,21,24H,6-11,13-14H2,1H3/t15-,16-,17+,21-/m0/s1.

What are the key properties of N-[(1S)-1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide?

N-[(1S)-1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide has a molecular weight of 404.55 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1'-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-5-fluorospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]methanesulfonamide is sourced from PubChem (CID 58624087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).