[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate

C15H23NO6S3 — CID 87831882

IUPAC[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
SMILESCOc1ccc(CS[C@@H]2C[C@@H](COS(C)(=O)=O)N(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C15H23NO6S3/c1-21-14-6-4-12(5-7-14)11-23-15-8-13(10-22-25(3,19)20)16(9-15)24(2,17)18/h4-7,13,15H,8-11H2,1-3H3/t13-,15+/m0/s1
InChIKeyNDRCBHVDGKUZCT-DZGCQCFKSA-N
MW409.55 g/mol
LogP1.31
Rot. Bonds8

About [(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate

[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate (PubChem CID 87831882) has the molecular formula C15H23NO6S3 and a molecular weight of 409.55 g/mol. Its IUPAC name is [(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
PubChem CID87831882
Molecular FormulaC15H23NO6S3
Molecular Weight409.55 g/mol
Exact Mass409.07
IUPAC Name[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
SMILESCOc1ccc(CS[C@@H]2C[C@@H](COS(C)(=O)=O)N(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C15H23NO6S3/c1-21-14-6-4-12(5-7-14)11-23-15-8-13(10-22-25(3,19)20)16(9-15)24(2,17)18/h4-7,13,15H,8-11H2,1-3H3/t13-,15+/m0/s1
InChIKeyNDRCBHVDGKUZCT-DZGCQCFKSA-N
XLogP1.31
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 69428632
3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine
CID 69432370
3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid
CID 70000245
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
(4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 18618295
dimethyl sulfate;5-[(4-methoxyphenyl)methylsulfanyl]-1,3-dimethyl-1,3-diazinan-2-one
CID 158059866
4-[(4-methoxyphenyl)methylsulfanyl]pyrazolidine
CID 10242740
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate
CID 86584832
(4-nitrophenyl)methyl (2S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 151341441
5-[(4-methoxyphenyl)methylsulfanyl]-1,3-diazinan-2-one
CID 13332723
(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
CID 138720589
2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid
CID 70000590

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate (CID 87831882) is [(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate is COc1ccc(CS[C@@H]2C[C@@H](COS(C)(=O)=O)N(S(C)(=O)=O)C2)cc1.
What is the InChIKey of [(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate?
The InChIKey is NDRCBHVDGKUZCT-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H23NO6S3/c1-21-14-6-4-12(5-7-14)11-23-15-8-13(10-22-25(3,19)20)16(9-15)24(2,17)18/h4-7,13,15H,8-11H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of [(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate?
[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate has a molecular weight of 409.55 g/mol, XLogP of 1.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 87831882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).