trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate

C32H39NO5S — CID 11238169

About trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate

trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate (PubChem CID 11238169) has the molecular formula C32H39NO5S and a molecular weight of 549.73 g/mol. Its IUPAC name is trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate
• PubChem CID: 11238169
• Molecular Formula: C32H39NO5S
• Molecular Weight: 549.73 g/mol
• Exact Mass: 549.25
• IUPAC Name: trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate
• SMILES: C=C[C@@H]1CCC(=O)[C@H]1C(=O)O[C@H]1[C@@H](N(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C
• InChI: InChI=1S/C32H39NO5S/c1-7-22-13-14-26(34)27(22)30(35)38-29-28(25-15-16-32(29,6)31(25,4)5)33(23-18-20(2)17-21(3)19-23)39(36,37)24-11-9-8-10-12-24/h7-12,17-19,22,25,27-29H,1,13-16H2,2-6H3/t22-,25-,27+,28+,29+,32+/m1/s1
• InChIKey: RBBMLKOTVPPXCR-SMKMXURVSA-N
• XLogP: 6.02
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.73
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate?

The IUPAC name of trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate (CID 11238169) is trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate.

What is the SMILES notation for trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate?

The canonical SMILES for trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate is C=C[C@@H]1CCC(=O)[C@H]1C(=O)O[C@H]1[C@@H](N(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C.

What is the InChIKey of trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate?

The InChIKey is RBBMLKOTVPPXCR-SMKMXURVSA-N. The full InChI is InChI=1S/C32H39NO5S/c1-7-22-13-14-26(34)27(22)30(35)38-29-28(25-15-16-32(29,6)31(25,4)5)33(23-18-20(2)17-21(3)19-23)39(36,37)24-11-9-8-10-12-24/h7-12,17-19,22,25,27-29H,1,13-16H2,2-6H3/t22-,25-,27+,28+,29+,32+/m1/s1.

What are the key properties of trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate?

trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate has a molecular weight of 549.73 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-[(1R,2R,3S,4S)-3-[N-(benzenesulfonyl)-3,5-dimethylanilino]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (1S,2S)-2-ethenyl-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 11238169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).