ethyl (2S,5R)-1-(benzenesulfonyl)-5-ethyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate

C21H23NO4S — CID 51359202

IUPACethyl (2S,5R)-1-(benzenesulfonyl)-5-ethyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](CC)N(S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO4S/c1-3-17-15-19(21(23)26-4-2)20(16-11-7-5-8-12-16)22(17)27(24,25)18-13-9-6-10-14-18/h5-15,17,20H,3-4H2,1-2H3/t17-,20+/m1/s1
InChIKeyRAUKBDCDDDRGSC-XLIONFOSSA-N
MW385.49 g/mol
LogP3.70
Rot. Bonds6

About ethyl (2S,5R)-1-(benzenesulfonyl)-5-ethyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate

ethyl (2S,5R)-1-(benzenesulfonyl)-5-ethyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359202) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl (2S,5R)-1-(benzenesulfonyl)-5-ethyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-1-(benzenesulfonyl)-5-ethyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359202
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Nameethyl (2S,5R)-1-(benzenesulfonyl)-5-ethyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](CC)N(S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H23NO4S/c1-3-17-15-19(21(23)26-4-2)20(16-11-7-5-8-12-16)22(17)27(24,25)18-13-9-6-10-14-18/h5-15,17,20H,3-4H2,1-2H3/t17-,20+/m1/s1
InChIKeyRAUKBDCDDDRGSC-XLIONFOSSA-N
XLogP3.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.70
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-(benzenesulfonyl)-5-ethyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S,5R)-1-(benzenesulfonyl)-5-ethyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (CID 51359202) is ethyl (2S,5R)-1-(benzenesulfonyl)-5-ethyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-1-(benzenesulfonyl)-5-ethyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S,5R)-1-(benzenesulfonyl)-5-ethyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=C[C@@H](CC)N(S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2S,5R)-1-(benzenesulfonyl)-5-ethyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is RAUKBDCDDDRGSC-XLIONFOSSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-3-17-15-19(21(23)26-4-2)20(16-11-7-5-8-12-16)22(17)27(24,25)18-13-9-6-10-14-18/h5-15,17,20H,3-4H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of ethyl (2S,5R)-1-(benzenesulfonyl)-5-ethyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S,5R)-1-(benzenesulfonyl)-5-ethyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-1-(benzenesulfonyl)-5-ethyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).