ethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C22H27NO4S2 — CID 102578295

IUPACethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](Sc2c(C)cccc2C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27NO4S2/c1-5-27-22(24)20-13-18(28-21-16(3)7-6-8-17(21)4)14-23(20)29(25,26)19-11-9-15(2)10-12-19/h6-12,18,20H,5,13-14H2,1-4H3/t18-,20-/m1/s1
InChIKeyICWGKLOWLUPJPD-UYAOXDASSA-N
MW433.60 g/mol
LogP4.10
Rot. Bonds6

About ethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

ethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 102578295) has the molecular formula C22H27NO4S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is ethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID102578295
Molecular FormulaC22H27NO4S2
Molecular Weight433.60 g/mol
Exact Mass433.14
IUPAC Nameethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](Sc2c(C)cccc2C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27NO4S2/c1-5-27-22(24)20-13-18(28-21-16(3)7-6-8-17(21)4)14-23(20)29(25,26)19-11-9-15(2)10-12-19/h6-12,18,20H,5,13-14H2,1-4H3/t18-,20-/m1/s1
InChIKeyICWGKLOWLUPJPD-UYAOXDASSA-N
XLogP4.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate 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

ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 70017121
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
(2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 18714246
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-oxo-2,3-dihydropyridine-2-carboxylate
CID 134918508
ethyl 2-(4-methylphenyl)sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10917091
ethyl 2-[[4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
CID 617551
ethyl (2R,3R)-3-hydroxy-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
CID 101376790

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 102578295) is ethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is CCOC(=O)[C@H]1C[C@@H](Sc2c(C)cccc2C)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is ICWGKLOWLUPJPD-UYAOXDASSA-N. The full InChI is InChI=1S/C22H27NO4S2/c1-5-27-22(24)20-13-18(28-21-16(3)7-6-8-17(21)4)14-23(20)29(25,26)19-11-9-15(2)10-12-19/h6-12,18,20H,5,13-14H2,1-4H3/t18-,20-/m1/s1.
What are the key properties of ethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
ethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 433.60 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 102578295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).