(2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid

C21H25NO4S2 — CID 59234815

IUPAC(2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid
SMILESCC[C@H]1[C@H](Sc2ccccc2)[C@H](C(=O)O)[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO4S2/c1-4-18-20(27-16-8-6-5-7-9-16)19(21(23)24)15(3)22(18)28(25,26)17-12-10-14(2)11-13-17/h5-13,15,18-20H,4H2,1-3H3,(H,23,24)/t15-,18+,19-,20+/m1/s1
InChIKeyKFBKZNJGPUOWNB-NMLACTOBSA-N
MW419.57 g/mol
LogP4.03
Rot. Bonds6

About (2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid

(2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid (PubChem CID 59234815) has the molecular formula C21H25NO4S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid
PubChem CID59234815
Molecular FormulaC21H25NO4S2
Molecular Weight419.57 g/mol
Exact Mass419.12
IUPAC Name(2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid
SMILESCC[C@H]1[C@H](Sc2ccccc2)[C@H](C(=O)O)[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO4S2/c1-4-18-20(27-16-8-6-5-7-9-16)19(21(23)24)15(3)22(18)28(25,26)17-12-10-14(2)11-13-17/h5-13,15,18-20H,4H2,1-3H3,(H,23,24)/t15-,18+,19-,20+/m1/s1
InChIKeyKFBKZNJGPUOWNB-NMLACTOBSA-N
XLogP4.03
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5R)-5-methyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid
CID 16656255
(2R,3R,4S,5R)-5-ethyl-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-naphthalen-2-ylsulfanylpyrrolidine-3-carboxylic acid
CID 16656376
(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
(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 7173720
[3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 134883970
2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
CID 102091018
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
(2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 18714246
[3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]-phenylmethanone
CID 86089964
(2R,3R)-1-(benzenesulfonyl)-2,3-diethylaziridine
CID 165347301

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid (CID 59234815) is (2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid is CC[C@H]1[C@H](Sc2ccccc2)[C@H](C(=O)O)[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid?
The InChIKey is KFBKZNJGPUOWNB-NMLACTOBSA-N. The full InChI is InChI=1S/C21H25NO4S2/c1-4-18-20(27-16-8-6-5-7-9-16)19(21(23)24)15(3)22(18)28(25,26)17-12-10-14(2)11-13-17/h5-13,15,18-20H,4H2,1-3H3,(H,23,24)/t15-,18+,19-,20+/m1/s1.
What are the key properties of (2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid?
(2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid has a molecular weight of 419.57 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 59234815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).