ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate

C20H23NO4S2 — CID 70017121

IUPACethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(Sc2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO4S2/c1-3-25-20(22)19-13-17(26-16-7-5-4-6-8-16)14-21(19)27(23,24)18-11-9-15(2)10-12-18/h4-12,17,19H,3,13-14H2,1-2H3/t17?,19-/m0/s1
InChIKeyFTAZDJSTQSNQDG-NNBQYGFHSA-N
MW405.54 g/mol
LogP3.48
Rot. Bonds6

About ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate

ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate (PubChem CID 70017121) has the molecular formula C20H23NO4S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate
PubChem CID70017121
Molecular FormulaC20H23NO4S2
Molecular Weight405.54 g/mol
Exact Mass405.11
IUPAC Nameethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CC(Sc2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H23NO4S2/c1-3-25-20(22)19-13-17(26-16-7-5-4-6-8-16)14-21(19)27(23,24)18-11-9-15(2)10-12-18/h4-12,17,19H,3,13-14H2,1-2H3/t17?,19-/m0/s1
InChIKeyFTAZDJSTQSNQDG-NNBQYGFHSA-N
XLogP3.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 18714246
ethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 102578295
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
ethyl (2R)-1,4-bis(benzenesulfonyl)piperazine-2-carboxylate
CID 40836445
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl 2-(4-methylphenyl)sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10917091
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
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
ethyl 4-benzyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 162412511
ethyl 3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 10817369

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate (CID 70017121) is ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CC(Sc2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate?
The InChIKey is FTAZDJSTQSNQDG-NNBQYGFHSA-N. The full InChI is InChI=1S/C20H23NO4S2/c1-3-25-20(22)19-13-17(26-16-7-5-4-6-8-16)14-21(19)27(23,24)18-11-9-15(2)10-12-18/h4-12,17,19H,3,13-14H2,1-2H3/t17?,19-/m0/s1.
What are the key properties of ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate?
ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate is sourced from PubChem (CID 70017121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).