ethyl (2S,5S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate

C27H27NO5S — CID 6610023

IUPACethyl (2S,5S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H27NO5S/c1-4-33-27(29)24-18-25(20-8-6-5-7-9-20)28(26(24)21-12-14-22(32-3)15-13-21)34(30,31)23-16-10-19(2)11-17-23/h5-18,25-26H,4H2,1-3H3/t25-,26-/m0/s1
InChIKeyRRKSKPJRSQCTPP-UIOOFZCWSA-N
MW477.58 g/mol
LogP4.98
Rot. Bonds7

About ethyl (2S,5S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate

ethyl (2S,5S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 6610023) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is ethyl (2S,5S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID6610023
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Nameethyl (2S,5S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H27NO5S/c1-4-33-27(29)24-18-25(20-8-6-5-7-9-20)28(26(24)21-12-14-22(32-3)15-13-21)34(30,31)23-16-10-19(2)11-17-23/h5-18,25-26H,4H2,1-3H3/t25-,26-/m0/s1
InChIKeyRRKSKPJRSQCTPP-UIOOFZCWSA-N
XLogP4.98
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S,5S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate (CID 6610023) is ethyl (2S,5S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S,5S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S,5S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2S,5S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is RRKSKPJRSQCTPP-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-4-33-27(29)24-18-25(20-8-6-5-7-9-20)28(26(24)21-12-14-22(32-3)15-13-21)34(30,31)23-16-10-19(2)11-17-23/h5-18,25-26H,4H2,1-3H3/t25-,26-/m0/s1.
What are the key properties of ethyl (2S,5S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S,5S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 477.58 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5S)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 6610023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).