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

C19H20FNO4S2 — CID 8957720

IUPAC(4-methylsulfanylphenyl)methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCSc1ccc(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H20FNO4S2/c1-26-16-8-4-14(5-9-16)13-25-19(22)18-3-2-12-21(18)27(23,24)17-10-6-15(20)7-11-17/h4-11,18H,2-3,12-13H2,1H3/t18-/m0/s1
InChIKeyONLZZTIBUHNUEE-SFHVURJKSA-N
MW409.50 g/mol
LogP3.44
Rot. Bonds6

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

(4-methylsulfanylphenyl)methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 8957720) has the molecular formula C19H20FNO4S2 and a molecular weight of 409.50 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID8957720
Molecular FormulaC19H20FNO4S2
Molecular Weight409.50 g/mol
Exact Mass409.08
IUPAC Name(4-methylsulfanylphenyl)methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCSc1ccc(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H20FNO4S2/c1-26-16-8-4-14(5-9-16)13-25-19(22)18-3-2-12-21(18)27(23,24)17-10-6-15(20)7-11-17/h4-11,18H,2-3,12-13H2,1H3/t18-/m0/s1
InChIKeyONLZZTIBUHNUEE-SFHVURJKSA-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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Related Compounds

Benzyl 1-[(4-methylphenyl)sulfonyl]prolinate
CID 2968798
KCC2 blocker 1
CID 46866400
4-Benzoyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylicacid methyl ester
CID 44569010
4-(Methylsulfonyl)benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884872
benzyl (2S)-1-[(4-fluorophenyl)sulfonyl]-2-pyrrolidinecarboxylate
CID 8957654
(S)-1-(3-fluoro-benzenesulfonyl)-piperidine-2-carboxylic acid benzyl ester
CID 59428662
Benzyl 1-(3-fluorophenyl)sulfonylpiperidine-2-carboxylate
CID 66750607
benzyl 2-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 66770373
benzyl 3-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate
CID 66770702
benzyl 7-(benzenesulfonyl)-2,2-difluoro-3,7-dihydro-1H-pyrrolizine-8-carboxylate
CID 67278245
benzyl 1-(benzenesulfonyl)-6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 67278246
Benzyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 69541907

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (4-methylsulfanylphenyl)methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 8957720) is (4-methylsulfanylphenyl)methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is CSc1ccc(COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is ONLZZTIBUHNUEE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20FNO4S2/c1-26-16-8-4-14(5-9-16)13-25-19(22)18-3-2-12-21(18)27(23,24)17-10-6-15(20)7-11-17/h4-11,18H,2-3,12-13H2,1H3/t18-/m0/s1.
What are the key properties of (4-methylsulfanylphenyl)methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate?
(4-methylsulfanylphenyl)methyl (2S)-1-(4-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-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 8957720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).