ethyl (1S,2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate

C21H23NO4S — CID 139123117

IUPACethyl (1S,2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]1CN(S(=O)(=O)c1ccc(C)cc1)[C@@H]2c1ccccc1
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/t17-,19-,21+/m1/s1
InChIKeyJPDPRSYPQIEDLY-QFUCXCTJSA-N
MW385.49 g/mol
LogP3.31
Rot. Bonds5

About ethyl (1S,2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate

ethyl (1S,2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 139123117) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl (1S,2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID139123117
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Nameethyl (1S,2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)[C@@]12C[C@@H]1CN(S(=O)(=O)c1ccc(C)cc1)[C@@H]2c1ccccc1
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/t17-,19-,21+/m1/s1
InChIKeyJPDPRSYPQIEDLY-QFUCXCTJSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 139123117) is ethyl (1S,2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)[C@@]12C[C@@H]1CN(S(=O)(=O)c1ccc(C)cc1)[C@@H]2c1ccccc1.
What is the InChIKey of ethyl (1S,2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is JPDPRSYPQIEDLY-QFUCXCTJSA-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/t17-,19-,21+/m1/s1.
What are the key properties of ethyl (1S,2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate?
ethyl (1S,2R,5S)-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 (1S,2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 139123117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).