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

C23H27NO4S — CID 6610086

IUPACethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCC[C@@H]1C=C(C(=O)OCC)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H27NO4S/c1-4-9-19-16-21(23(25)28-5-2)22(18-10-7-6-8-11-18)24(19)29(26,27)20-14-12-17(3)13-15-20/h6-8,10-16,19,22H,4-5,9H2,1-3H3/t19-,22+/m1/s1
InChIKeyJNPPLMFYXAVTAJ-KNQAVFIVSA-N
MW413.54 g/mol
LogP4.40
Rot. Bonds7

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

ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 6610086) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID6610086
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Nameethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCC[C@@H]1C=C(C(=O)OCC)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H27NO4S/c1-4-9-19-16-21(23(25)28-5-2)22(18-10-7-6-8-11-18)24(19)29(26,27)20-14-12-17(3)13-15-20/h6-8,10-16,19,22H,4-5,9H2,1-3H3/t19-,22+/m1/s1
InChIKeyJNPPLMFYXAVTAJ-KNQAVFIVSA-N
XLogP4.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate (CID 6610086) is ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate is CCC[C@@H]1C=C(C(=O)OCC)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is JNPPLMFYXAVTAJ-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-4-9-19-16-21(23(25)28-5-2)22(18-10-7-6-8-11-18)24(19)29(26,27)20-14-12-17(3)13-15-20/h6-8,10-16,19,22H,4-5,9H2,1-3H3/t19-,22+/m1/s1.
What are the key properties of ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 413.54 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 6610086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).