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

C23H34N2O4S — CID 101194599

IUPAC[(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylaziridine-2-carboxylate
SMILESCCN(CC)S(=O)(=O)C[C@@]12CC[C@H](C[C@H]1OC(=O)[C@]1(c3ccccc3)CN1)C2(C)C
InChIInChI=1S/C23H34N2O4S/c1-5-25(6-2)30(27,28)16-22-13-12-18(21(22,3)4)14-19(22)29-20(26)23(15-24-23)17-10-8-7-9-11-17/h7-11,18-19,24H,5-6,12-16H2,1-4H3/t18-,19-,22+,23-/m1/s1
InChIKeyXCHFVPCORJWBGM-PJIZGREPSA-N
MW434.60 g/mol
LogP2.89
Rot. Bonds8

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

[(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylaziridine-2-carboxylate (PubChem CID 101194599) has the molecular formula C23H34N2O4S and a molecular weight of 434.60 g/mol. Its IUPAC name is [(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Name[(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylaziridine-2-carboxylate
PubChem CID101194599
Molecular FormulaC23H34N2O4S
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC Name[(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylaziridine-2-carboxylate
SMILESCCN(CC)S(=O)(=O)C[C@@]12CC[C@H](C[C@H]1OC(=O)[C@]1(c3ccccc3)CN1)C2(C)C
InChIInChI=1S/C23H34N2O4S/c1-5-25(6-2)30(27,28)16-22-13-12-18(21(22,3)4)14-19(22)29-20(26)23(15-24-23)17-10-8-7-9-11-17/h7-11,18-19,24H,5-6,12-16H2,1-4H3/t18-,19-,22+,23-/m1/s1
InChIKeyXCHFVPCORJWBGM-PJIZGREPSA-N
XLogP2.89
TPSA85.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] (2R)-2-phenylaziridine-2-carboxylate
CID 11112890
[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylaziridine-2-carboxylate
CID 12075753
[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6R)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate
CID 139248642
[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R,5S,6S)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate
CID 139248643
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylbutanoate
CID 10076795
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-(aminomethyl)-2-phenylpentanoate
CID 10348342
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate
CID 10985056
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,3S)-2-(ethoxycarbonylamino)-3-phenylbutanoate
CID 11006716
[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-amino-3-phenylpropanoate
CID 11082131
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3-amino-2-methyl-2-phenylpropanoate
CID 11757484
[(1S,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S,5R,6S)-2,5-diphenyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate
CID 11813732
[(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-phenylaziridine-2-carboxylate
CID 101194607

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-phenylaziridine-2-carboxylate?
The IUPAC name of [(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylaziridine-2-carboxylate (CID 101194599) is [(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylaziridine-2-carboxylate.
What is the SMILES notation for [(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylaziridine-2-carboxylate?
The canonical SMILES for [(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylaziridine-2-carboxylate is CCN(CC)S(=O)(=O)C[C@@]12CC[C@H](C[C@H]1OC(=O)[C@]1(c3ccccc3)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-phenylaziridine-2-carboxylate?
The InChIKey is XCHFVPCORJWBGM-PJIZGREPSA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-5-25(6-2)30(27,28)16-22-13-12-18(21(22,3)4)14-19(22)29-20(26)23(15-24-23)17-10-8-7-9-11-17/h7-11,18-19,24H,5-6,12-16H2,1-4H3/t18-,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-phenylaziridine-2-carboxylate?
[(1R,2R,4R)-1-(diethylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylaziridine-2-carboxylate has a molecular weight of 434.60 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenylaziridine-2-carboxylate is sourced from PubChem (CID 101194599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).