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

C22H32N2O4S2 — CID 134984991

IUPAC[(1S,2R,4R)-1-(diethylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-phenylsulfanylaziridine-2-carboxylate
SMILESCCN(CC)S(=O)(=O)[C@]12CC[C@H](C[C@H]1OC(=O)[C@]1(Sc3ccccc3)CN1)C2(C)C
InChIInChI=1S/C22H32N2O4S2/c1-5-24(6-2)30(26,27)21-13-12-16(20(21,3)4)14-18(21)28-19(25)22(15-23-22)29-17-10-8-7-9-11-17/h7-11,16,18,23H,5-6,12-15H2,1-4H3/t16-,18-,21-,22-/m1/s1
InChIKeyZFZSITRFVDJQFJ-LVOPCWDJSA-N
MW452.64 g/mol
LogP3.24
Rot. Bonds8

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

[(1S,2R,4R)-1-(diethylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-phenylsulfanylaziridine-2-carboxylate (PubChem CID 134984991) has the molecular formula C22H32N2O4S2 and a molecular weight of 452.64 g/mol. Its IUPAC name is [(1S,2R,4R)-1-(diethylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-phenylsulfanylaziridine-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R,4R)-1-(diethylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-phenylsulfanylaziridine-2-carboxylate
PubChem CID134984991
Molecular FormulaC22H32N2O4S2
Molecular Weight452.64 g/mol
Exact Mass452.18
IUPAC Name[(1S,2R,4R)-1-(diethylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-phenylsulfanylaziridine-2-carboxylate
SMILESCCN(CC)S(=O)(=O)[C@]12CC[C@H](C[C@H]1OC(=O)[C@]1(Sc3ccccc3)CN1)C2(C)C
InChIInChI=1S/C22H32N2O4S2/c1-5-24(6-2)30(26,27)21-13-12-16(20(21,3)4)14-18(21)28-19(25)22(15-23-22)29-17-10-8-7-9-11-17/h7-11,16,18,23H,5-6,12-15H2,1-4H3/t16-,18-,21-,22-/m1/s1
InChIKeyZFZSITRFVDJQFJ-LVOPCWDJSA-N
XLogP3.24
TPSA85.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
[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] (2S)-2-(4-chlorophenyl)sulfanylaziridine-2-carboxylate
CID 101194593
[(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 [(1S,2R,4R)-1-(diethylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-phenylsulfanylaziridine-2-carboxylate?
The IUPAC name of [(1S,2R,4R)-1-(diethylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-phenylsulfanylaziridine-2-carboxylate (CID 134984991) is [(1S,2R,4R)-1-(diethylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-phenylsulfanylaziridine-2-carboxylate.
What is the SMILES notation for [(1S,2R,4R)-1-(diethylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-phenylsulfanylaziridine-2-carboxylate?
The canonical SMILES for [(1S,2R,4R)-1-(diethylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-phenylsulfanylaziridine-2-carboxylate is CCN(CC)S(=O)(=O)[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-(diethylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-phenylsulfanylaziridine-2-carboxylate?
The InChIKey is ZFZSITRFVDJQFJ-LVOPCWDJSA-N. The full InChI is InChI=1S/C22H32N2O4S2/c1-5-24(6-2)30(26,27)21-13-12-16(20(21,3)4)14-18(21)28-19(25)22(15-23-22)29-17-10-8-7-9-11-17/h7-11,16,18,23H,5-6,12-15H2,1-4H3/t16-,18-,21-,22-/m1/s1.
What are the key properties of [(1S,2R,4R)-1-(diethylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-phenylsulfanylaziridine-2-carboxylate?
[(1S,2R,4R)-1-(diethylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-phenylsulfanylaziridine-2-carboxylate has a molecular weight of 452.64 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-1-(diethylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-phenylsulfanylaziridine-2-carboxylate is sourced from PubChem (CID 134984991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).