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

C25H31NO4S — CID 51359095

IUPACethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-pentyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCCCC[C@@H]1C=C(C(=O)OCC)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H31NO4S/c1-4-6-8-13-21-18-23(25(27)30-5-2)24(20-11-9-7-10-12-20)26(21)31(28,29)22-16-14-19(3)15-17-22/h7,9-12,14-18,21,24H,4-6,8,13H2,1-3H3/t21-,24+/m1/s1
InChIKeyXMEDMZJUCUKGEH-QPPBQGQZSA-N
MW441.59 g/mol
LogP5.18
Rot. Bonds9

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

ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-pentyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359095) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-pentyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-pentyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359095
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Nameethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-pentyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCCCC[C@@H]1C=C(C(=O)OCC)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H31NO4S/c1-4-6-8-13-21-18-23(25(27)30-5-2)24(20-11-9-7-10-12-20)26(21)31(28,29)22-16-14-19(3)15-17-22/h7,9-12,14-18,21,24H,4-6,8,13H2,1-3H3/t21-,24+/m1/s1
InChIKeyXMEDMZJUCUKGEH-QPPBQGQZSA-N
XLogP5.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-pentyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-pentyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (CID 51359095) is ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-pentyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-pentyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-pentyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is CCCCC[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-5-pentyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is XMEDMZJUCUKGEH-QPPBQGQZSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-4-6-8-13-21-18-23(25(27)30-5-2)24(20-11-9-7-10-12-20)26(21)31(28,29)22-16-14-19(3)15-17-22/h7,9-12,14-18,21,24H,4-6,8,13H2,1-3H3/t21-,24+/m1/s1.
What are the key properties of ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-pentyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-pentyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 441.59 g/mol, XLogP of 5.18, 9 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-5-pentyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).