ethyl (2S,5S)-5-tert-butyl-2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate

C25H28N2O4S — CID 6610049

IUPACethyl (2S,5S)-5-tert-butyl-2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C25H28N2O4S/c1-6-31-24(28)21-15-22(25(3,4)5)27(23(21)19-11-9-18(16-26)10-12-19)32(29,30)20-13-7-17(2)8-14-20/h7-15,22-23H,6H2,1-5H3/t22-,23-/m0/s1
InChIKeyQSCPEPZGIRWOPS-GOTSBHOMSA-N
MW452.58 g/mol
LogP4.52
Rot. Bonds5

About ethyl (2S,5S)-5-tert-butyl-2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate

ethyl (2S,5S)-5-tert-butyl-2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 6610049) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is ethyl (2S,5S)-5-tert-butyl-2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5S)-5-tert-butyl-2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID6610049
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Nameethyl (2S,5S)-5-tert-butyl-2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(C#N)cc1
InChIInChI=1S/C25H28N2O4S/c1-6-31-24(28)21-15-22(25(3,4)5)27(23(21)19-11-9-18(16-26)10-12-19)32(29,30)20-13-7-17(2)8-14-20/h7-15,22-23H,6H2,1-5H3/t22-,23-/m0/s1
InChIKeyQSCPEPZGIRWOPS-GOTSBHOMSA-N
XLogP4.52
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S)-5-tert-butyl-2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S,5S)-5-tert-butyl-2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (CID 6610049) is ethyl (2S,5S)-5-tert-butyl-2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S,5S)-5-tert-butyl-2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S,5S)-5-tert-butyl-2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=C[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(C#N)cc1.
What is the InChIKey of ethyl (2S,5S)-5-tert-butyl-2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is QSCPEPZGIRWOPS-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-6-31-24(28)21-15-22(25(3,4)5)27(23(21)19-11-9-18(16-26)10-12-19)32(29,30)20-13-7-17(2)8-14-20/h7-15,22-23H,6H2,1-5H3/t22-,23-/m0/s1.
What are the key properties of ethyl (2S,5S)-5-tert-butyl-2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S,5S)-5-tert-butyl-2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5S)-5-tert-butyl-2-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 6610049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).