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

C23H33ClN2O4S2 — CID 101194593

IUPAC[(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(4-chlorophenyl)sulfanylaziridine-2-carboxylate
SMILESCCN(CC)S(=O)(=O)C[C@@]12CC[C@H](C[C@H]1OC(=O)[C@@]1(Sc3ccc(Cl)cc3)CN1)C2(C)C
InChIInChI=1S/C23H33ClN2O4S2/c1-5-26(6-2)32(28,29)15-22-12-11-16(21(22,3)4)13-19(22)30-20(27)23(14-25-23)31-18-9-7-17(24)8-10-18/h7-10,16,19,25H,5-6,11-15H2,1-4H3/t16-,19-,22+,23+/m1/s1
InChIKeyGUFXKEDJZJXQCW-AUUXCDECSA-N
MW501.11 g/mol
LogP4.14
Rot. Bonds9

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

[(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(4-chlorophenyl)sulfanylaziridine-2-carboxylate (PubChem CID 101194593) has the molecular formula C23H33ClN2O4S2 and a molecular weight of 501.11 g/mol. Its IUPAC name is [(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(4-chlorophenyl)sulfanylaziridine-2-carboxylate.

Molecular Properties

Compound Name[(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(4-chlorophenyl)sulfanylaziridine-2-carboxylate
PubChem CID101194593
Molecular FormulaC23H33ClN2O4S2
Molecular Weight501.11 g/mol
Exact Mass500.16
IUPAC Name[(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(4-chlorophenyl)sulfanylaziridine-2-carboxylate
SMILESCCN(CC)S(=O)(=O)C[C@@]12CC[C@H](C[C@H]1OC(=O)[C@@]1(Sc3ccc(Cl)cc3)CN1)C2(C)C
InChIInChI=1S/C23H33ClN2O4S2/c1-5-26(6-2)32(28,29)15-22-12-11-16(21(22,3)4)13-19(22)30-20(27)23(14-25-23)31-18-9-7-17(24)8-10-18/h7-10,16,19,25H,5-6,11-15H2,1-4H3/t16-,19-,22+,23+/m1/s1
InChIKeyGUFXKEDJZJXQCW-AUUXCDECSA-N
XLogP4.14
TPSA85.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.11
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(4-chlorophenyl)sulfanylaziridine-2-carboxylate with MolForge

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Related Compounds

[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylsulfanylaziridine-2-carboxylate
CID 10504409
[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(4-chlorophenyl)sulfanylaziridine-2-carboxylate
CID 10918105
[(1S,2R,4R)-1-(diethylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-phenylsulfanylaziridine-2-carboxylate
CID 134984991
[1-(Diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylsulfanylaziridine-2-carboxylate
CID 5249968
[(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylsulfanylaziridine-2-carboxylate
CID 100981596
[(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-(4-chlorophenyl)sulfanylaziridine-2-carboxylate
CID 101194600

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(4-chlorophenyl)sulfanylaziridine-2-carboxylate?
The IUPAC name of [(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(4-chlorophenyl)sulfanylaziridine-2-carboxylate (CID 101194593) is [(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(4-chlorophenyl)sulfanylaziridine-2-carboxylate.
What is the SMILES notation for [(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(4-chlorophenyl)sulfanylaziridine-2-carboxylate?
The canonical SMILES for [(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(4-chlorophenyl)sulfanylaziridine-2-carboxylate is CCN(CC)S(=O)(=O)C[C@@]12CC[C@H](C[C@H]1OC(=O)[C@@]1(Sc3ccc(Cl)cc3)CN1)C2(C)C.
What is the InChIKey of [(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(4-chlorophenyl)sulfanylaziridine-2-carboxylate?
The InChIKey is GUFXKEDJZJXQCW-AUUXCDECSA-N. The full InChI is InChI=1S/C23H33ClN2O4S2/c1-5-26(6-2)32(28,29)15-22-12-11-16(21(22,3)4)13-19(22)30-20(27)23(14-25-23)31-18-9-7-17(24)8-10-18/h7-10,16,19,25H,5-6,11-15H2,1-4H3/t16-,19-,22+,23+/m1/s1.
What are the key properties of [(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(4-chlorophenyl)sulfanylaziridine-2-carboxylate?
[(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(4-chlorophenyl)sulfanylaziridine-2-carboxylate has a molecular weight of 501.11 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(4-chlorophenyl)sulfanylaziridine-2-carboxylate is sourced from PubChem (CID 101194593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).