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

C23H34N2O4S2 — CID 5249968

IUPAC[1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylsulfanylaziridine-2-carboxylate
SMILESCCN(CC)S(=O)(=O)CC12CCC(CC1OC(=O)C1(Sc3ccccc3)CN1)C2(C)C
InChIInChI=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
InChIKeyDDIDQCOJXQMEFD-UHFFFAOYSA-N
MW466.67 g/mol
LogP3.49
Rot. Bonds9

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

[1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylsulfanylaziridine-2-carboxylate (PubChem CID 5249968) has the molecular formula C23H34N2O4S2 and a molecular weight of 466.67 g/mol. Its IUPAC name is [1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylsulfanylaziridine-2-carboxylate.

Molecular Properties

Compound Name[1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylsulfanylaziridine-2-carboxylate
PubChem CID5249968
Molecular FormulaC23H34N2O4S2
Molecular Weight466.67 g/mol
Exact Mass466.20
IUPAC Name[1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylsulfanylaziridine-2-carboxylate
SMILESCCN(CC)S(=O)(=O)CC12CCC(CC1OC(=O)C1(Sc3ccccc3)CN1)C2(C)C
InChIInChI=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
InChIKeyDDIDQCOJXQMEFD-UHFFFAOYSA-N
XLogP3.49
TPSA85.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 53.49
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
[(1S,2R,4R)-1-(diethylsulfamoyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-phenylsulfanylaziridine-2-carboxylate
CID 134984991
[(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
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]but-2-enoate
CID 102299736
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]butanoate
CID 102299740

Frequently Asked Questions

What is the IUPAC name of [1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylsulfanylaziridine-2-carboxylate?
The IUPAC name of [1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylsulfanylaziridine-2-carboxylate (CID 5249968) is [1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylsulfanylaziridine-2-carboxylate.
What is the SMILES notation for [1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylsulfanylaziridine-2-carboxylate?
The canonical SMILES for [1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylsulfanylaziridine-2-carboxylate is CCN(CC)S(=O)(=O)CC12CCC(CC1OC(=O)C1(Sc3ccccc3)CN1)C2(C)C.
What is the InChIKey of [1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylsulfanylaziridine-2-carboxylate?
The InChIKey is DDIDQCOJXQMEFD-UHFFFAOYSA-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.
What are the key properties of [1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylsulfanylaziridine-2-carboxylate?
[1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 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 [1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 2-phenylsulfanylaziridine-2-carboxylate is sourced from PubChem (CID 5249968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).