diethyl (1S,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate

C25H27NO6S — CID 138963938

IUPACdiethyl (1S,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@H]2CC(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)[C@H]12
InChIInChI=1S/C25H27NO6S/c1-4-31-24(27)21-19-15-20(17-9-7-6-8-10-17)26(23(19)22(21)25(28)32-5-2)33(29,30)18-13-11-16(3)12-14-18/h6-14,19-20,23H,4-5,15H2,1-3H3/t19-,20?,23-/m0/s1
InChIKeyQUAGYRBKGUFEDP-OKVILHKKSA-N
MW469.56 g/mol
LogP3.55
Rot. Bonds7

About diethyl (1S,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate

diethyl (1S,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate (PubChem CID 138963938) has the molecular formula C25H27NO6S and a molecular weight of 469.56 g/mol. Its IUPAC name is diethyl (1S,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate
PubChem CID138963938
Molecular FormulaC25H27NO6S
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC Namediethyl (1S,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@H]2CC(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)[C@H]12
InChIInChI=1S/C25H27NO6S/c1-4-31-24(27)21-19-15-20(17-9-7-6-8-10-17)26(23(19)22(21)25(28)32-5-2)33(29,30)18-13-11-16(3)12-14-18/h6-14,19-20,23H,4-5,15H2,1-3H3/t19-,20?,23-/m0/s1
InChIKeyQUAGYRBKGUFEDP-OKVILHKKSA-N
XLogP3.55
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610162
Ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359096
Ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359105
Ethyl 2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359106
Ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359111
Ethyl 1-(benzenesulfonyl)-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359115
Ethyl 2-(3-fluorophenyl)-1-(2-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359121
Ethyl 2-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359146
Ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359176
Ethyl 1-(2-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359179
Ethyl 1-(4-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359182
Ethyl 2-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 53382877

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate?
The IUPAC name of diethyl (1S,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate (CID 138963938) is diethyl (1S,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate.
What is the SMILES notation for diethyl (1S,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate?
The canonical SMILES for diethyl (1S,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)[C@@H]2CC(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)[C@H]12.
What is the InChIKey of diethyl (1S,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate?
The InChIKey is QUAGYRBKGUFEDP-OKVILHKKSA-N. The full InChI is InChI=1S/C25H27NO6S/c1-4-31-24(27)21-19-15-20(17-9-7-6-8-10-17)26(23(19)22(21)25(28)32-5-2)33(29,30)18-13-11-16(3)12-14-18/h6-14,19-20,23H,4-5,15H2,1-3H3/t19-,20?,23-/m0/s1.
What are the key properties of diethyl (1S,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate?
diethyl (1S,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate has a molecular weight of 469.56 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,5S)-2-(4-methylphenyl)sulfonyl-3-phenyl-2-azabicyclo[3.2.0]hept-6-ene-6,7-dicarboxylate is sourced from PubChem (CID 138963938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).