(4-methylsulfanylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

C19H20FNO4S2 — CID 7570000

IUPAC(4-methylsulfanylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCSc1ccc(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C19H20FNO4S2/c1-26-15-10-8-14(9-11-15)13-25-19(22)17-6-4-12-21(17)27(23,24)18-7-3-2-5-16(18)20/h2-3,5,7-11,17H,4,6,12-13H2,1H3/t17-/m0/s1
InChIKeyHVFXTAQLBIZVSJ-KRWDZBQOSA-N
MW409.50 g/mol
LogP3.44
Rot. Bonds6

About (4-methylsulfanylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate

(4-methylsulfanylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 7570000) has the molecular formula C19H20FNO4S2 and a molecular weight of 409.50 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID7570000
Molecular FormulaC19H20FNO4S2
Molecular Weight409.50 g/mol
Exact Mass409.08
IUPAC Name(4-methylsulfanylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCSc1ccc(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1
InChIInChI=1S/C19H20FNO4S2/c1-26-15-10-8-14(9-11-15)13-25-19(22)17-6-4-12-21(17)27(23,24)18-7-3-2-5-16(18)20/h2-3,5,7-11,17H,4,6,12-13H2,1H3/t17-/m0/s1
InChIKeyHVFXTAQLBIZVSJ-KRWDZBQOSA-N
XLogP3.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (4-methylsulfanylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 7570000) is (4-methylsulfanylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is CSc1ccc(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2F)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is HVFXTAQLBIZVSJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20FNO4S2/c1-26-15-10-8-14(9-11-15)13-25-19(22)17-6-4-12-21(17)27(23,24)18-7-3-2-5-16(18)20/h2-3,5,7-11,17H,4,6,12-13H2,1H3/t17-/m0/s1.
What are the key properties of (4-methylsulfanylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
(4-methylsulfanylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 409.50 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 7570000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).