ethyl 3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate

C21H23NO4S — CID 58907330

IUPACethyl 3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12CC1CN(S(=O)(=O)c1ccc(C)cc1)C2c1ccccc1
InChIInChI=1S/C21H23NO4S/c1-3-26-20(23)21-13-17(21)14-22(19(21)16-7-5-4-6-8-16)27(24,25)18-11-9-15(2)10-12-18/h4-12,17,19H,3,13-14H2,1-2H3
InChIKeyJPDPRSYPQIEDLY-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.31
Rot. Bonds5

About ethyl 3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate

ethyl 3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 58907330) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID58907330
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Nameethyl 3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12CC1CN(S(=O)(=O)c1ccc(C)cc1)C2c1ccccc1
InChIInChI=1S/C21H23NO4S/c1-3-26-20(23)21-13-17(21)14-22(19(21)16-7-5-4-6-8-16)27(24,25)18-11-9-15(2)10-12-18/h4-12,17,19H,3,13-14H2,1-2H3
InChIKeyJPDPRSYPQIEDLY-UHFFFAOYSA-N
XLogP3.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-methyl-1-(4-methylphenylsulfonyl)-4-phenylhexahydro-4-pyridinecarboxylate
CID 10046625
Ethyl 5-tert-butyl-4-methyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3-carboxylate
CID 53382875
ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate
CID 102154824
diethyl (2S,5S)-5-ethynyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3,3-dicarboxylate
CID 102527736
(2RS,5SR)-3-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-propionic acid methyl ester
CID 69596717
(2RS,5RS)-4-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-butyric acid methyl ester
CID 69596731
(2S,5S)-4-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-butyric acid methyl ester
CID 69596746
(2R,5S)-3-[5-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidin-2-yl]-propionic acid methyl ester
CID 69596791
methyl 3-[(2S,5R)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanoate
CID 69596795
Ethyl 2-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 69737439
ethyl (2R)-2-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 69737441
(2RS,3RS)-2-(4-fluoro-phenyl)-1-(toluene-4-sulfonyl)-pyrrolidine-3-carboxylic acid methyl ester
CID 70075598

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 58907330) is ethyl 3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)C12CC1CN(S(=O)(=O)c1ccc(C)cc1)C2c1ccccc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is JPDPRSYPQIEDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-3-26-20(23)21-13-17(21)14-22(19(21)16-7-5-4-6-8-16)27(24,25)18-11-9-15(2)10-12-18/h4-12,17,19H,3,13-14H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
ethyl 3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 58907330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).