(5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid

C20H20FNO4S — CID 58361077

IUPAC(5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCC[C@@H]1C=C(C(=O)O)C(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20FNO4S/c1-3-16-12-18(20(23)24)19(14-6-8-15(21)9-7-14)22(16)27(25,26)17-10-4-13(2)5-11-17/h4-12,16,19H,3H2,1-2H3,(H,23,24)/t16-,19?/m1/s1
InChIKeyWOZOEMUIHGRJLB-VTBWFHPJSA-N
MW389.45 g/mol
LogP3.67
Rot. Bonds5

About (5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid

(5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid (PubChem CID 58361077) has the molecular formula C20H20FNO4S and a molecular weight of 389.45 g/mol. Its IUPAC name is (5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
PubChem CID58361077
Molecular FormulaC20H20FNO4S
Molecular Weight389.45 g/mol
Exact Mass389.11
IUPAC Name(5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCC[C@@H]1C=C(C(=O)O)C(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20FNO4S/c1-3-16-12-18(20(23)24)19(14-6-8-15(21)9-7-14)22(16)27(25,26)17-10-4-13(2)5-11-17/h4-12,16,19H,3H2,1-2H3,(H,23,24)/t16-,19?/m1/s1
InChIKeyWOZOEMUIHGRJLB-VTBWFHPJSA-N
XLogP3.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid
CID 6610111
(2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655575
(2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16656251
(2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 6610123
ethyl (2S,5S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 6610021
(2R,5S)-2-(4-chlorophenyl)-5-ethyl-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655183
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
(2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 6609993
(2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16655835
(2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 155533273
S-ethyl (2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbothioate
CID 156831223
ethyl 2,6-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2H-pyridine-3-carboxylate
CID 101269463

Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The IUPAC name of (5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid (CID 58361077) is (5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid.
What is the SMILES notation for (5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The canonical SMILES for (5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid is CC[C@@H]1C=C(C(=O)O)C(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
The InChIKey is WOZOEMUIHGRJLB-VTBWFHPJSA-N. The full InChI is InChI=1S/C20H20FNO4S/c1-3-16-12-18(20(23)24)19(14-6-8-15(21)9-7-14)22(16)27(25,26)17-10-4-13(2)5-11-17/h4-12,16,19H,3H2,1-2H3,(H,23,24)/t16-,19?/m1/s1.
What are the key properties of (5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid?
(5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 58361077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).