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

C19H18FNO4S — CID 51359182

IUPACethyl 1-(4-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(F)cc2)C1c1ccccc1
InChIInChI=1S/C19H18FNO4S/c1-2-25-19(22)17-12-13-21(18(17)14-6-4-3-5-7-14)26(23,24)16-10-8-15(20)9-11-16/h3-12,18H,2,13H2,1H3
InChIKeyIMFSULNLOWEARV-UHFFFAOYSA-N
MW375.42 g/mol
LogP3.06
Rot. Bonds5

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

ethyl 1-(4-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 51359182) has the molecular formula C19H18FNO4S and a molecular weight of 375.42 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID51359182
Molecular FormulaC19H18FNO4S
Molecular Weight375.42 g/mol
Exact Mass375.09
IUPAC Nameethyl 1-(4-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(S(=O)(=O)c2ccc(F)cc2)C1c1ccccc1
InChIInChI=1S/C19H18FNO4S/c1-2-25-19(22)17-12-13-21(18(17)14-6-4-3-5-7-14)26(23,24)16-10-8-15(20)9-11-16/h3-12,18H,2,13H2,1H3
InChIKeyIMFSULNLOWEARV-UHFFFAOYSA-N
XLogP3.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-(benzenesulfonyl)-2-(4-chlorophenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359108
Ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359109
2-(4-fluorophenyl)-1-(4-methylbenzenesulfonyl)-6-(4-methylphenyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid (O8)
CID 73299346
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,6R)-6-(2-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656415
ethyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747443
ethyl 2-[(3S)-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3H-1,2-benzothiazol-3-yl]acetate
CID 24747543
(2S,6R)-6-(2-fluorophenyl)-2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102605
ethyl 2-ethyl-6-[(3-fluorophenyl)methyl]-1,1-dioxo-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate
CID 42627992

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate (CID 51359182) is ethyl 1-(4-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(S(=O)(=O)c2ccc(F)cc2)C1c1ccccc1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is IMFSULNLOWEARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4S/c1-2-25-19(22)17-12-13-21(18(17)14-6-4-3-5-7-14)26(23,24)16-10-8-15(20)9-11-16/h3-12,18H,2,13H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate?
ethyl 1-(4-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 51359182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).