(3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine

C17H18FNO5S2 — CID 154843466

IUPAC(3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CC[C@H](Oc2ccc(F)cc2)C1
InChIInChI=1S/C17H18FNO5S2/c1-25(20,21)16-4-2-3-5-17(16)26(22,23)19-11-10-15(12-19)24-14-8-6-13(18)7-9-14/h2-9,15H,10-12H2,1H3/t15-/m0/s1
InChIKeyLTYDFBXHBLKVJL-HNNXBMFYSA-N
MW399.47 g/mol
LogP2.07
Rot. Bonds5

About (3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine

(3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine (PubChem CID 154843466) has the molecular formula C17H18FNO5S2 and a molecular weight of 399.47 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine
PubChem CID154843466
Molecular FormulaC17H18FNO5S2
Molecular Weight399.47 g/mol
Exact Mass399.06
IUPAC Name(3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CC[C@H](Oc2ccc(F)cc2)C1
InChIInChI=1S/C17H18FNO5S2/c1-25(20,21)16-4-2-3-5-17(16)26(22,23)19-11-10-15(12-19)24-14-8-6-13(18)7-9-14/h2-9,15H,10-12H2,1H3/t15-/m0/s1
InChIKeyLTYDFBXHBLKVJL-HNNXBMFYSA-N
XLogP2.07
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluoro-2-methylphenyl)sulfonyl-3-phenoxypiperidine
CID 110605443
1-ethylsulfonyl-4-(4-fluorophenoxy)piperidine
CID 110396981
4-[(3R)-1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 99877957
4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol
CID 171916059
4-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]oxypyridine
CID 122256039
4-[1-(2-ethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628865
4-[1-(2,5-difluorophenyl)sulfonylpyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one
CID 86265638
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060
N-hydroxy-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzamide;molecular hydrogen
CID 160946886
1,6-dimethyl-4-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxypyridin-2-one
CID 99991423
2-fluoro-6-[(3R)-3-[(6-methyl-3-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 129335781
1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane
CID 86900577

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine?
The IUPAC name of (3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine (CID 154843466) is (3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine is CS(=O)(=O)c1ccccc1S(=O)(=O)N1CC[C@H](Oc2ccc(F)cc2)C1.
What is the InChIKey of (3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine?
The InChIKey is LTYDFBXHBLKVJL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18FNO5S2/c1-25(20,21)16-4-2-3-5-17(16)26(22,23)19-11-10-15(12-19)24-14-8-6-13(18)7-9-14/h2-9,15H,10-12H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine?
(3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine has a molecular weight of 399.47 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 154843466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).