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

C25H31NO4S — CID 6610029

IUPACethyl (2S,5S)-5-tert-butyl-2-(4-methylphenyl)-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)cc1
InChIInChI=1S/C25H31NO4S/c1-7-30-24(27)21-16-22(25(4,5)6)26(23(21)19-12-8-17(2)9-13-19)31(28,29)20-14-10-18(3)11-15-20/h8-16,22-23H,7H2,1-6H3/t22-,23-/m0/s1
InChIKeyMDQAQGCYQUNCFO-GOTSBHOMSA-N
MW441.59 g/mol
LogP4.95
Rot. Bonds5

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

ethyl (2S,5S)-5-tert-butyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 6610029) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is ethyl (2S,5S)-5-tert-butyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5S)-5-tert-butyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID6610029
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Nameethyl (2S,5S)-5-tert-butyl-2-(4-methylphenyl)-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)cc1
InChIInChI=1S/C25H31NO4S/c1-7-30-24(27)21-16-22(25(4,5)6)26(23(21)19-12-8-17(2)9-13-19)31(28,29)20-14-10-18(3)11-15-20/h8-16,22-23H,7H2,1-6H3/t22-,23-/m0/s1
InChIKeyMDQAQGCYQUNCFO-GOTSBHOMSA-N
XLogP4.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.95
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-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S,5S)-5-tert-butyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (CID 6610029) is ethyl (2S,5S)-5-tert-butyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S,5S)-5-tert-butyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S,5S)-5-tert-butyl-2-(4-methylphenyl)-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)cc1.
What is the InChIKey of ethyl (2S,5S)-5-tert-butyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is MDQAQGCYQUNCFO-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-7-30-24(27)21-16-22(25(4,5)6)26(23(21)19-12-8-17(2)9-13-19)31(28,29)20-14-10-18(3)11-15-20/h8-16,22-23H,7H2,1-6H3/t22-,23-/m0/s1.
What are the key properties of ethyl (2S,5S)-5-tert-butyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S,5S)-5-tert-butyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 441.59 g/mol, XLogP of 4.95, 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-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 6610029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).