(2S,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolidine

C13H16F3NO2S — CID 134863172

IUPAC(2S,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(F)(F)F)CC[C@@H]2C)cc1
InChIInChI=1S/C13H16F3NO2S/c1-9-3-6-11(7-4-9)20(18,19)17-10(2)5-8-12(17)13(14,15)16/h3-4,6-7,10,12H,5,8H2,1-2H3/t10-,12-/m0/s1
InChIKeyKMDIVXDQFORFQS-JQWIXIFHSA-N
MW307.34 g/mol
LogP3.10
Rot. Bonds2

About (2S,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolidine

(2S,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolidine (PubChem CID 134863172) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is (2S,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolidine
PubChem CID134863172
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name(2S,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(F)(F)F)CC[C@@H]2C)cc1
InChIInChI=1S/C13H16F3NO2S/c1-9-3-6-11(7-4-9)20(18,19)17-10(2)5-8-12(17)13(14,15)16/h3-4,6-7,10,12H,5,8H2,1-2H3/t10-,12-/m0/s1
InChIKeyKMDIVXDQFORFQS-JQWIXIFHSA-N
XLogP3.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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50487-72-4
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N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 2738507
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CID 710702
4-Methyl-1'-(4-trifluoromethyl-benzenesulfonyl)-[1,4']bipiperidinyl
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CID 22567752

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolidine?
The IUPAC name of (2S,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolidine (CID 134863172) is (2S,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for (2S,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolidine?
The canonical SMILES for (2S,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolidine is Cc1ccc(S(=O)(=O)N2[C@H](C(F)(F)F)CC[C@@H]2C)cc1.
What is the InChIKey of (2S,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolidine?
The InChIKey is KMDIVXDQFORFQS-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-9-3-6-11(7-4-9)20(18,19)17-10(2)5-8-12(17)13(14,15)16/h3-4,6-7,10,12H,5,8H2,1-2H3/t10-,12-/m0/s1.
What are the key properties of (2S,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolidine?
(2S,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolidine has a molecular weight of 307.34 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 134863172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).