ethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate

C28H27NO4S — CID 139091832

IUPACethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@H]1[C@H](c2ccccc2)C=C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H27NO4S/c1-4-33-28(30)21(3)27-25(22-11-7-5-8-12-22)19-26(23-13-9-6-10-14-23)29(27)34(31,32)24-17-15-20(2)16-18-24/h5-19,25,27H,3-4H2,1-2H3/t25-,27-/m0/s1
InChIKeyIRKPUPCUTNVJMZ-BDYUSTAISA-N
MW473.59 g/mol
LogP5.31
Rot. Bonds7

About ethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate

ethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate (PubChem CID 139091832) has the molecular formula C28H27NO4S and a molecular weight of 473.59 g/mol. Its IUPAC name is ethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
PubChem CID139091832
Molecular FormulaC28H27NO4S
Molecular Weight473.59 g/mol
Exact Mass473.17
IUPAC Nameethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@H]1[C@H](c2ccccc2)C=C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H27NO4S/c1-4-33-28(30)21(3)27-25(22-11-7-5-8-12-22)19-26(23-13-9-6-10-14-23)29(27)34(31,32)24-17-15-20(2)16-18-24/h5-19,25,27H,3-4H2,1-2H3/t25-,27-/m0/s1
InChIKeyIRKPUPCUTNVJMZ-BDYUSTAISA-N
XLogP5.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate with MolForge

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Related Compounds

ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,5-dihydropyrrole-3-carboxylate
CID 6610059
ethyl (2S,6S)-6-(4-cyanophenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610073
ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610137
ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610162
(2S,6S)-1-(4-methylphenyl)sulfonyl-6-phenyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102618
(2S,6S)-6-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 44263535
ethyl (2S,6S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359091
Ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359096
Ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359105
Ethyl 2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359106
Ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359111
Ethyl 1-(benzenesulfonyl)-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359115

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate (CID 139091832) is ethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate is C=C(C(=O)OCC)[C@H]1[C@H](c2ccccc2)C=C(c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate?
The InChIKey is IRKPUPCUTNVJMZ-BDYUSTAISA-N. The full InChI is InChI=1S/C28H27NO4S/c1-4-33-28(30)21(3)27-25(22-11-7-5-8-12-22)19-26(23-13-9-6-10-14-23)29(27)34(31,32)24-17-15-20(2)16-18-24/h5-19,25,27H,3-4H2,1-2H3/t25-,27-/m0/s1.
What are the key properties of ethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate?
ethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate has a molecular weight of 473.59 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 139091832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).