[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate

C33H35NO6S2 — CID 46849005

About [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate (PubChem CID 46849005) has the molecular formula C33H35NO6S2 and a molecular weight of 605.78 g/mol. Its IUPAC name is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate.

Molecular Properties

• Compound Name: [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate
• PubChem CID: 46849005
• Molecular Formula: C33H35NO6S2
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.19
• IUPAC Name: [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate
• SMILES: C=C=C(C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C)[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H35NO6S2/c1-4-28(30(24-14-8-5-9-15-24)34-42(38,39)27-18-12-7-13-19-27)31(35)40-29-22-25-20-21-33(29,32(25,2)3)23-41(36,37)26-16-10-6-11-17-26/h5-19,25,29-30,34H,1,20-23H2,2-3H3/t25-,29-,30-,33-/m0/s1
• InChIKey: JWWASEYOAIJTIS-LXFOYQACSA-N
• XLogP: 5.63
• TPSA: 106.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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] 2-[(S)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate?

The IUPAC name of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate (CID 46849005) is [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate.

What is the SMILES notation for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate?

The canonical SMILES for [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate is C=C=C(C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C)[C@@H](NS(=O)(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate?

The InChIKey is JWWASEYOAIJTIS-LXFOYQACSA-N. The full InChI is InChI=1S/C33H35NO6S2/c1-4-28(30(24-14-8-5-9-15-24)34-42(38,39)27-18-12-7-13-19-27)31(35)40-29-22-25-20-21-33(29,32(25,2)3)23-41(36,37)26-16-10-6-11-17-26/h5-19,25,29-30,34H,1,20-23H2,2-3H3/t25-,29-,30-,33-/m0/s1.

What are the key properties of [(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate?

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(S)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate has a molecular weight of 605.78 g/mol, XLogP of 5.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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] 2-[(S)-benzenesulfonamido(phenyl)methyl]buta-2,3-dienoate is sourced from PubChem (CID 46849005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).