[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5,5-dimethylhex-2-enoate

C31H41NO4S — CID 102472938

About [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5,5-dimethylhex-2-enoate

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5,5-dimethylhex-2-enoate (PubChem CID 102472938) has the molecular formula C31H41NO4S and a molecular weight of 523.74 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5,5-dimethylhex-2-enoate.

Molecular Properties

• Compound Name: [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5,5-dimethylhex-2-enoate
• PubChem CID: 102472938
• Molecular Formula: C31H41NO4S
• Molecular Weight: 523.74 g/mol
• Exact Mass: 523.28
• IUPAC Name: [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5,5-dimethylhex-2-enoate
• SMILES: CC(C)(C)C/C(=C/C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C)NCc1ccccc1
• InChI: InChI=1S/C31H41NO4S/c1-29(2,3)20-25(32-21-23-12-8-6-9-13-23)19-28(33)36-27-18-24-16-17-31(27,30(24,4)5)22-37(34,35)26-14-10-7-11-15-26/h6-15,19,24,27,32H,16-18,20-22H2,1-5H3/b25-19-/t24-,27-,31-/m0/s1
• InChIKey: DSDBTLMLUHAHGS-AYOJCHOCSA-N
• XLogP: 6.31
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.74
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5,5-dimethylhex-2-enoate?

The IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5,5-dimethylhex-2-enoate (CID 102472938) is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5,5-dimethylhex-2-enoate.

What is the SMILES notation for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5,5-dimethylhex-2-enoate?

The canonical SMILES for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5,5-dimethylhex-2-enoate is CC(C)(C)C/C(=C/C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C)NCc1ccccc1.

What is the InChIKey of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5,5-dimethylhex-2-enoate?

The InChIKey is DSDBTLMLUHAHGS-AYOJCHOCSA-N. The full InChI is InChI=1S/C31H41NO4S/c1-29(2,3)20-25(32-21-23-12-8-6-9-13-23)19-28(33)36-27-18-24-16-17-31(27,30(24,4)5)22-37(34,35)26-14-10-7-11-15-26/h6-15,19,24,27,32H,16-18,20-22H2,1-5H3/b25-19-/t24-,27-,31-/m0/s1.

What are the key properties of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5,5-dimethylhex-2-enoate?

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5,5-dimethylhex-2-enoate has a molecular weight of 523.74 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5,5-dimethylhex-2-enoate is sourced from PubChem (CID 102472938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).