(2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid

C24H29NO4S — CID 16656251

IUPAC(2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCCCCC[C@H]1C=C(C(=O)O)[C@@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H29NO4S/c1-4-5-6-7-20-16-22(24(26)27)23(19-12-8-17(2)9-13-19)25(20)30(28,29)21-14-10-18(3)11-15-21/h8-16,20,23H,4-7H2,1-3H3,(H,26,27)/t20-,23+/m0/s1
InChIKeyFYDZYZIHFURHFW-NZQKXSOJSA-N
MW427.57 g/mol
LogP5.01
Rot. Bonds8

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

(2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid (PubChem CID 16656251) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is (2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid
PubChem CID16656251
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name(2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCCCCC[C@H]1C=C(C(=O)O)[C@@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H29NO4S/c1-4-5-6-7-20-16-22(24(26)27)23(19-12-8-17(2)9-13-19)25(20)30(28,29)21-14-10-18(3)11-15-21/h8-16,20,23H,4-7H2,1-3H3,(H,26,27)/t20-,23+/m0/s1
InChIKeyFYDZYZIHFURHFW-NZQKXSOJSA-N
XLogP5.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
(5R)-5-ethyl-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 58361077
(2R,5S)-5-ethyl-2-(4-methylphenyl)-1-(4-nitrophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16655575
(2S,5R)-2-(3-chlorophenyl)-5-ethyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 6610123
(2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 6609993
(2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 155533273
2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 101156306
(2R,3R,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid
CID 16656333
(2R,3S,4S,5R)-2-(4-methylphenyl)-4-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-5-pentylpyrrolidine-3-carboxylic acid
CID 155529933
(2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102629
(4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid
CID 101220479
(2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole
CID 100960703

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid?
The IUPAC name of (2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid (CID 16656251) is (2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid.
What is the SMILES notation for (2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid?
The canonical SMILES for (2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid is CCCCC[C@H]1C=C(C(=O)O)[C@@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid?
The InChIKey is FYDZYZIHFURHFW-NZQKXSOJSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-4-5-6-7-20-16-22(24(26)27)23(19-12-8-17(2)9-13-19)25(20)30(28,29)21-14-10-18(3)11-15-21/h8-16,20,23H,4-7H2,1-3H3,(H,26,27)/t20-,23+/m0/s1.
What are the key properties of (2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid?
(2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid has a molecular weight of 427.57 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 16656251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).