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

C34H39NO4S — CID 25023308

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

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5-phenylpent-2-enoate (PubChem CID 25023308) has the molecular formula C34H39NO4S and a molecular weight of 557.76 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5-phenylpent-2-enoate.

Molecular Properties

• Compound Name: [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5-phenylpent-2-enoate
• PubChem CID: 25023308
• Molecular Formula: C34H39NO4S
• Molecular Weight: 557.76 g/mol
• Exact Mass: 557.26
• IUPAC Name: [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5-phenylpent-2-enoate
• SMILES: CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)[C@@H](OC(=O)/C=C(/CCc1ccccc1)NCc1ccccc1)C2
• InChI: InChI=1S/C34H39NO4S/c1-33(2)28-20-21-34(33,25-40(37,38)30-16-10-5-11-17-30)31(22-28)39-32(36)23-29(19-18-26-12-6-3-7-13-26)35-24-27-14-8-4-9-15-27/h3-17,23,28,31,35H,18-22,24-25H2,1-2H3/b29-23-/t28-,31-,34-/m0/s1
• InChIKey: CUAQMZOPHZJNSL-DRIYXBQSSA-N
• XLogP: 6.50
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	6.50
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-phenylpent-2-enoate?

The IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5-phenylpent-2-enoate (CID 25023308) is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5-phenylpent-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-phenylpent-2-enoate?

The canonical SMILES for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5-phenylpent-2-enoate is CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)c1ccccc1)[C@@H](OC(=O)/C=C(/CCc1ccccc1)NCc1ccccc1)C2.

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

The InChIKey is CUAQMZOPHZJNSL-DRIYXBQSSA-N. The full InChI is InChI=1S/C34H39NO4S/c1-33(2)28-20-21-34(33,25-40(37,38)30-16-10-5-11-17-30)31(22-28)39-32(36)23-29(19-18-26-12-6-3-7-13-26)35-24-27-14-8-4-9-15-27/h3-17,23,28,31,35H,18-22,24-25H2,1-2H3/b29-23-/t28-,31-,34-/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-phenylpent-2-enoate?

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-(benzylamino)-5-phenylpent-2-enoate has a molecular weight of 557.76 g/mol, XLogP of 6.50, 11 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-phenylpent-2-enoate is sourced from PubChem (CID 25023308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).