(2S)-2-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine

C13H16F3NO4S — CID 74224275

IUPAC(2S)-2-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine
SMILESCOC[C@@H]1CCCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO4S/c1-20-9-10-3-2-8-17(10)22(18,19)12-6-4-11(5-7-12)21-13(14,15)16/h4-7,10H,2-3,8-9H2,1H3/t10-/m0/s1
InChIKeyXXZZRKHYOJQWDY-JTQLQIEISA-N
MW339.34 g/mol
LogP2.38
Rot. Bonds5

About (2S)-2-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine

(2S)-2-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine (PubChem CID 74224275) has the molecular formula C13H16F3NO4S and a molecular weight of 339.34 g/mol. Its IUPAC name is (2S)-2-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine
PubChem CID74224275
Molecular FormulaC13H16F3NO4S
Molecular Weight339.34 g/mol
Exact Mass339.08
IUPAC Name(2S)-2-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine
SMILESCOC[C@@H]1CCCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO4S/c1-20-9-10-3-2-8-17(10)22(18,19)12-6-4-11(5-7-12)21-13(14,15)16/h4-7,10H,2-3,8-9H2,1H3/t10-/m0/s1
InChIKeyXXZZRKHYOJQWDY-JTQLQIEISA-N
XLogP2.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-Methoxyphenyl)sulfonyl]-4-(pyrrolidin-1-yl)piperidine
CID 1121648
1-(4-Methoxy-benzenesulfonyl)-2-methyl-piperidine
CID 2843045
N-cyclohexyl-4-ethoxy-N-methylbenzenesulfonamide
CID 700202
1-((p-Methoxyphenyl)sulfonyl)piperidine
CID 247209
1-(4-Methoxyphenyl)sulfonylazepane
CID 247212
1-[(4-Ethoxyphenyl)sulfonyl]pyrrolidine
CID 893819
4-((4-Methoxyphenyl)sulfonyl)-8-(methylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 7384391
4-((4-Methoxyphenyl)sulfonyl)-8-(phenylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 16830268
4-(1-{[4-(Trifluoromethoxy)phenyl]sulfonyl}piperidin-3-yl)morpholine
CID 23723901
4,8-Bis((4-methoxyphenyl)sulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
CID 16830271
4-(2-Pyrrolidin-1-ylethoxy)benzenesulfonamide
CID 18971393
4-((4-Methoxyphenyl)sulfonyl)morpholine
CID 772137

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine?
The IUPAC name of (2S)-2-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine (CID 74224275) is (2S)-2-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for (2S)-2-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine?
The canonical SMILES for (2S)-2-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine is COC[C@@H]1CCCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-2-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine?
The InChIKey is XXZZRKHYOJQWDY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16F3NO4S/c1-20-9-10-3-2-8-17(10)22(18,19)12-6-4-11(5-7-12)21-13(14,15)16/h4-7,10H,2-3,8-9H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-2-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine?
(2S)-2-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine has a molecular weight of 339.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 74224275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).