[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylsulfanylaziridine-2-carboxylate

C23H34N2O4S2 — CID 10504409

About [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylsulfanylaziridine-2-carboxylate

[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylsulfanylaziridine-2-carboxylate (PubChem CID 10504409) has the molecular formula C23H34N2O4S2 and a molecular weight of 466.67 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylsulfanylaziridine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylsulfanylaziridine-2-carboxylate
• PubChem CID: 10504409
• Molecular Formula: C23H34N2O4S2
• Molecular Weight: 466.67 g/mol
• Exact Mass: 466.20
• IUPAC Name: [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylsulfanylaziridine-2-carboxylate
• SMILES: CCN(CC)S(=O)(=O)C[C@]12CC[C@H](C[C@H]1OC(=O)[C@@]1(Sc3ccccc3)CN1)C2(C)C
• InChI: InChI=1S/C23H34N2O4S2/c1-5-25(6-2)31(27,28)16-22-13-12-17(21(22,3)4)14-19(22)29-20(26)23(15-24-23)30-18-10-8-7-9-11-18/h7-11,17,19,24H,5-6,12-16H2,1-4H3/t17-,19-,22-,23+/m1/s1
• InChIKey: DDIDQCOJXQMEFD-BAJOOJPFSA-N
• XLogP: 3.49
• TPSA: 85.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.67
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylsulfanylaziridine-2-carboxylate?

The IUPAC name of [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylsulfanylaziridine-2-carboxylate (CID 10504409) is [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylsulfanylaziridine-2-carboxylate.

What is the SMILES notation for [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylsulfanylaziridine-2-carboxylate?

The canonical SMILES for [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylsulfanylaziridine-2-carboxylate is CCN(CC)S(=O)(=O)C[C@]12CC[C@H](C[C@H]1OC(=O)[C@@]1(Sc3ccccc3)CN1)C2(C)C.

What is the InChIKey of [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylsulfanylaziridine-2-carboxylate?

The InChIKey is DDIDQCOJXQMEFD-BAJOOJPFSA-N. The full InChI is InChI=1S/C23H34N2O4S2/c1-5-25(6-2)31(27,28)16-22-13-12-17(21(22,3)4)14-19(22)29-20(26)23(15-24-23)30-18-10-8-7-9-11-18/h7-11,17,19,24H,5-6,12-16H2,1-4H3/t17-,19-,22-,23+/m1/s1.

What are the key properties of [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylsulfanylaziridine-2-carboxylate?

[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylsulfanylaziridine-2-carboxylate has a molecular weight of 466.67 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylsulfanylaziridine-2-carboxylate is sourced from PubChem (CID 10504409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).