(2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine

C18H20FNO5S2 — CID 51967628

IUPAC(2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
SMILESCOc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(F)c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C18H20FNO5S2/c1-25-14-7-5-13(6-8-14)17-4-3-11-20(17)27(23,24)15-9-10-16(19)18(12-15)26(2,21)22/h5-10,12,17H,3-4,11H2,1-2H3/t17-/m0/s1
InChIKeyDGOWAUMUORTOMX-KRWDZBQOSA-N
MW413.49 g/mol
LogP2.76
Rot. Bonds5

About (2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine

(2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine (PubChem CID 51967628) has the molecular formula C18H20FNO5S2 and a molecular weight of 413.49 g/mol. Its IUPAC name is (2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
PubChem CID51967628
Molecular FormulaC18H20FNO5S2
Molecular Weight413.49 g/mol
Exact Mass413.08
IUPAC Name(2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
SMILESCOc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(F)c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C18H20FNO5S2/c1-25-14-7-5-13(6-8-14)17-4-3-11-20(17)27(23,24)15-9-10-16(19)18(12-15)26(2,21)22/h5-10,12,17H,3-4,11H2,1-2H3/t17-/m0/s1
InChIKeyDGOWAUMUORTOMX-KRWDZBQOSA-N
XLogP2.76
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine
CID 46799982
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 134017312
1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 17486697
3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 30287737
1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane
CID 53096243
1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 51178722
3-[2-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 17490293
(2R)-2-(4-methoxyphenyl)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidine
CID 94080813
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 53096130
(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine?
The IUPAC name of (2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine (CID 51967628) is (2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine.
What is the SMILES notation for (2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine?
The canonical SMILES for (2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine is COc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(F)c(S(C)(=O)=O)c2)cc1.
What is the InChIKey of (2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine?
The InChIKey is DGOWAUMUORTOMX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20FNO5S2/c1-25-14-7-5-13(6-8-14)17-4-3-11-20(17)27(23,24)15-9-10-16(19)18(12-15)26(2,21)22/h5-10,12,17H,3-4,11H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine?
(2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine has a molecular weight of 413.49 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluoro-3-methylsulfonylphenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine is sourced from PubChem (CID 51967628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).