(2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine

C13H17F2NO4S — CID 128975195

IUPAC(2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1C[C@H](OC)CN1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO4S/c1-19-8-9-5-10(20-2)7-16(9)21(17,18)11-3-4-12(14)13(15)6-11/h3-4,6,9-10H,5,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyCUNTWRHVYLPCLM-UWVGGRQHSA-N
MW321.35 g/mol
LogP1.39
Rot. Bonds5

About (2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine

(2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine (PubChem CID 128975195) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is (2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine
PubChem CID128975195
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Name(2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1C[C@H](OC)CN1S(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO4S/c1-19-8-9-5-10(20-2)7-16(9)21(17,18)11-3-4-12(14)13(15)6-11/h3-4,6,9-10H,5,7-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyCUNTWRHVYLPCLM-UWVGGRQHSA-N
XLogP1.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-(benzenesulfonyl)-4-methoxy-2-(methoxymethyl)pyrrolidine
CID 128975294
1-(4-fluorobutyl)-5-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylindole-2,3-dione
CID 71698800
(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 128989393
2-chloro-4-[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 128975094
[(2S,4S)-1-(5-aminonaphthalen-2-yl)sulfonyl-4-methoxypyrrolidin-2-yl]methanol
CID 138015263
(2R,4R)-1-(3,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000902
1-(3,4-difluorophenyl)sulfonyl-2-methylpiperidine
CID 3701058
[4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholin-2-yl]methanamine
CID 81217308
2-(bromomethyl)-4-(3,4-difluorophenyl)sulfonyl-5-methylmorpholine
CID 81211764
5-[(2S,4R)-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-1H-indole-2,3-dione
CID 73354985
(2R,6S)-4-(3,4-difluorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 2142612
1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine
CID 103541203

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine?
The IUPAC name of (2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine (CID 128975195) is (2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine.
What is the SMILES notation for (2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine?
The canonical SMILES for (2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine is COC[C@@H]1C[C@H](OC)CN1S(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of (2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine?
The InChIKey is CUNTWRHVYLPCLM-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-19-8-9-5-10(20-2)7-16(9)21(17,18)11-3-4-12(14)13(15)6-11/h3-4,6,9-10H,5,7-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine?
(2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine has a molecular weight of 321.35 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(3,4-difluorophenyl)sulfonyl-4-methoxy-2-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 128975195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).