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

C22H25NO4S — CID 6610111

IUPAC(2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO4S/c1-4-5-18-14-20(22(24)25)21(17-10-6-15(2)7-11-17)23(18)28(26,27)19-12-8-16(3)9-13-19/h6-14,18,21H,4-5H2,1-3H3,(H,24,25)/t18-,21+/m1/s1
InChIKeyJTSYDRGITZALAK-NQIIRXRSSA-N
MW399.51 g/mol
LogP4.23
Rot. Bonds6

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

(2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid (PubChem CID 6610111) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid
PubChem CID6610111
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid
SMILESCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25NO4S/c1-4-5-18-14-20(22(24)25)21(17-10-6-15(2)7-11-17)23(18)28(26,27)19-12-8-16(3)9-13-19/h6-14,18,21H,4-5H2,1-3H3,(H,24,25)/t18-,21+/m1/s1
InChIKeyJTSYDRGITZALAK-NQIIRXRSSA-N
XLogP4.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16656251
(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
(2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole
CID 100960703
(2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 6609993
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
(2S,5R)-2-(3-chlorophenyl)-5-methyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 155533273
(2S,6S)-6-(4-chlorophenyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102629
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)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid?
The IUPAC name of (2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid (CID 6610111) is (2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid?
The canonical SMILES for (2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid is CCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(C)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid?
The InChIKey is JTSYDRGITZALAK-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-4-5-18-14-20(22(24)25)21(17-10-6-15(2)7-11-17)23(18)28(26,27)19-12-8-16(3)9-13-19/h6-14,18,21H,4-5H2,1-3H3,(H,24,25)/t18-,21+/m1/s1.
What are the key properties of (2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid?
(2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid has a molecular weight of 399.51 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 6610111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).