(2S)-2-(fluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine

C12H16FNO2S — CID 91451558

IUPAC(2S)-2-(fluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2CF)cc1
InChIInChI=1S/C12H16FNO2S/c1-10-4-6-12(7-5-10)17(15,16)14-8-2-3-11(14)9-13/h4-7,11H,2-3,8-9H2,1H3/t11-/m0/s1
InChIKeyLFSKMDDEIDRGTI-NSHDSACASA-N
MW257.33 g/mol
LogP2.12
Rot. Bonds3

About (2S)-2-(fluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine

(2S)-2-(fluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 91451558) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-2-(fluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-(fluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID91451558
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name(2S)-2-(fluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2CF)cc1
InChIInChI=1S/C12H16FNO2S/c1-10-4-6-12(7-5-10)17(15,16)14-8-2-3-11(14)9-13/h4-7,11H,2-3,8-9H2,1H3/t11-/m0/s1
InChIKeyLFSKMDDEIDRGTI-NSHDSACASA-N
XLogP2.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 17950211
N-Benzyl-N-isopropyl-4-methyl-benzenesulfonamide
CID 668963
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CID 22567752

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(fluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of (2S)-2-(fluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine (CID 91451558) is (2S)-2-(fluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (2S)-2-(fluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (2S)-2-(fluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CCC[C@H]2CF)cc1.
What is the InChIKey of (2S)-2-(fluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is LFSKMDDEIDRGTI-NSHDSACASA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-10-4-6-12(7-5-10)17(15,16)14-8-2-3-11(14)9-13/h4-7,11H,2-3,8-9H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-(fluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
(2S)-2-(fluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 257.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(fluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 91451558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).