methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C21H25NO5S2 — CID 91711176

IUPACmethyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(SCc2ccc(OC)cc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO5S2/c1-15-4-10-19(11-5-15)29(24,25)22-13-18(12-20(22)21(23)27-3)28-14-16-6-8-17(26-2)9-7-16/h4-11,18,20H,12-14H2,1-3H3/t18?,20-/m0/s1
InChIKeyUWLRHMZTZNQBBG-IJHRGXPZSA-N
MW435.57 g/mol
LogP3.24
Rot. Bonds7

About methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 91711176) has the molecular formula C21H25NO5S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID91711176
Molecular FormulaC21H25NO5S2
Molecular Weight435.57 g/mol
Exact Mass435.12
IUPAC Namemethyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(SCc2ccc(OC)cc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO5S2/c1-15-4-10-19(11-5-15)29(24,25)22-13-18(12-20(22)21(23)27-3)28-14-16-6-8-17(26-2)9-7-16/h4-11,18,20H,12-14H2,1-3H3/t18?,20-/m0/s1
InChIKeyUWLRHMZTZNQBBG-IJHRGXPZSA-N
XLogP3.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 18618295
N-benzyl-N',4-dimethylbenzenesulfonohydrazide;bromomethylbenzene;(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylic acid
CID 86584809
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl (2R,4S)-1-(4-methoxyphenyl)sulfonyl-4-(methylamino)pyrrolidine-2-carboxylate
CID 10782506
2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid
CID 70000590
(3S,4R,6S)-4-[(4-chlorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 155530787
3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid
CID 70000245
1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 19978617
ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 70017121
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
ethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 102578295

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 91711176) is methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(SCc2ccc(OC)cc2)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is UWLRHMZTZNQBBG-IJHRGXPZSA-N. The full InChI is InChI=1S/C21H25NO5S2/c1-15-4-10-19(11-5-15)29(24,25)22-13-18(12-20(22)21(23)27-3)28-14-16-6-8-17(26-2)9-7-16/h4-11,18,20H,12-14H2,1-3H3/t18?,20-/m0/s1.
What are the key properties of methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 91711176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).