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

C26H24FNO4S — CID 6610021

IUPACethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H24FNO4S/c1-3-32-26(29)23-17-24(19-7-5-4-6-8-19)28(25(23)20-11-13-21(27)14-12-20)33(30,31)22-15-9-18(2)10-16-22/h4-17,24-25H,3H2,1-2H3/t24-,25-/m0/s1
InChIKeyMBWFAQKPBQJUAM-DQEYMECFSA-N
MW465.55 g/mol
LogP5.11
Rot. Bonds6

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

ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 6610021) has the molecular formula C26H24FNO4S and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID6610021
Molecular FormulaC26H24FNO4S
Molecular Weight465.55 g/mol
Exact Mass465.14
IUPAC Nameethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H24FNO4S/c1-3-32-26(29)23-17-24(19-7-5-4-6-8-19)28(25(23)20-11-13-21(27)14-12-20)33(30,31)22-15-9-18(2)10-16-22/h4-17,24-25H,3H2,1-2H3/t24-,25-/m0/s1
InChIKeyMBWFAQKPBQJUAM-DQEYMECFSA-N
XLogP5.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 58361077
ethyl 2,6-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate
CID 101269463
ethyl 2-(4-fluorophenyl)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 53382877
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
ethyl (2R,5S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
CID 134976530
ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-fluorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 156831124
(2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid
CID 6610111
diethyl 4-(4-fluorophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 2233361
ethyl (2R,5R)-1-(4-methylphenyl)sulfonyl-5-phenacyl-2-thiophen-2-yl-2,5-dihydropyrrole-3-carboxylate
CID 102421765
ethyl (2R,5R)-2-naphthalen-1-yl-5-phenyl-1-(2-trimethylsilylethylsulfonyl)-2,5-dihydropyrrole-3-carboxylate
CID 134978017
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
(2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 6609993

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate (CID 6610021) is ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is MBWFAQKPBQJUAM-DQEYMECFSA-N. The full InChI is InChI=1S/C26H24FNO4S/c1-3-32-26(29)23-17-24(19-7-5-4-6-8-19)28(25(23)20-11-13-21(27)14-12-20)33(30,31)22-15-9-18(2)10-16-22/h4-17,24-25H,3H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 6610021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).