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

C24H29NO4S — CID 6610087

IUPACethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C24H29NO4S/c1-6-29-23(26)20-16-21(24(3,4)5)25(22(20)18-10-8-7-9-11-18)30(27,28)19-14-12-17(2)13-15-19/h7-16,21-22H,6H2,1-5H3/t21-,22-/m0/s1
InChIKeyQXFOAPVCMJYVBN-VXKWHMMOSA-N
MW427.57 g/mol
LogP4.64
Rot. Bonds5

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

ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 6610087) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID6610087
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Nameethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](C(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C24H29NO4S/c1-6-29-23(26)20-16-21(24(3,4)5)25(22(20)18-10-8-7-9-11-18)30(27,28)19-14-12-17(2)13-15-19/h7-16,21-22H,6H2,1-5H3/t21-,22-/m0/s1
InChIKeyQXFOAPVCMJYVBN-VXKWHMMOSA-N
XLogP4.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (CID 6610087) is ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-phenyl-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]1c1ccccc1.
What is the InChIKey of ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is QXFOAPVCMJYVBN-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-6-29-23(26)20-16-21(24(3,4)5)25(22(20)18-10-8-7-9-11-18)30(27,28)19-14-12-17(2)13-15-19/h7-16,21-22H,6H2,1-5H3/t21-,22-/m0/s1.
What are the key properties of ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 427.57 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 6610087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).