[(S)-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethyl] 2,2,2-trifluoroacetate

C20H20F3NO4S — CID 101497880

IUPAC[(S)-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2[C@@H](OC(=O)C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C20H20F3NO4S/c1-14-9-11-16(12-10-14)29(26,27)24-13-5-8-17(24)18(15-6-3-2-4-7-15)28-19(25)20(21,22)23/h2-4,6-7,9-12,17-18H,5,8,13H2,1H3/t17-,18+/m1/s1
InChIKeyQGHFKTMEZYUPMP-MSOLQXFVSA-N
MW427.44 g/mol
LogP3.99
Rot. Bonds5

About [(S)-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethyl] 2,2,2-trifluoroacetate

[(S)-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethyl] 2,2,2-trifluoroacetate (PubChem CID 101497880) has the molecular formula C20H20F3NO4S and a molecular weight of 427.44 g/mol. Its IUPAC name is [(S)-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(S)-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethyl] 2,2,2-trifluoroacetate
PubChem CID101497880
Molecular FormulaC20H20F3NO4S
Molecular Weight427.44 g/mol
Exact Mass427.11
IUPAC Name[(S)-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethyl] 2,2,2-trifluoroacetate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2[C@@H](OC(=O)C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C20H20F3NO4S/c1-14-9-11-16(12-10-14)29(26,27)24-13-5-8-17(24)18(15-6-3-2-4-7-15)28-19(25)20(21,22)23/h2-4,6-7,9-12,17-18H,5,8,13H2,1H3/t17-,18+/m1/s1
InChIKeyQGHFKTMEZYUPMP-MSOLQXFVSA-N
XLogP3.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methoxy(phenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101498741
(R)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethanol
CID 11659970
(S)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-phenylmethanol
CID 71665857
2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone
CID 7355221
(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101191700
methyl (2S)-3-hydroxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 69463191
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine-3-carboxamide
CID 132918406
dimethyl-[(1R)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-phenylethyl]azanium
CID 9284558
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907606
(2R)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 6600143
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55926315

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(S)-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethyl] 2,2,2-trifluoroacetate (CID 101497880) is [(S)-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(S)-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(S)-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethyl] 2,2,2-trifluoroacetate is Cc1ccc(S(=O)(=O)N2CCC[C@@H]2[C@@H](OC(=O)C(F)(F)F)c2ccccc2)cc1.
What is the InChIKey of [(S)-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethyl] 2,2,2-trifluoroacetate?
The InChIKey is QGHFKTMEZYUPMP-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H20F3NO4S/c1-14-9-11-16(12-10-14)29(26,27)24-13-5-8-17(24)18(15-6-3-2-4-7-15)28-19(25)20(21,22)23/h2-4,6-7,9-12,17-18H,5,8,13H2,1H3/t17-,18+/m1/s1.
What are the key properties of [(S)-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethyl] 2,2,2-trifluoroacetate?
[(S)-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethyl] 2,2,2-trifluoroacetate has a molecular weight of 427.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 101497880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).