(3R)-1-methylsulfonyl-3-propyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine

C15H20F3NO4S2 — CID 57230110

IUPAC(3R)-1-methylsulfonyl-3-propyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILESCCC[C@@H]1CN(S(C)(=O)=O)CC1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3NO4S2/c1-3-6-11-9-19(24(2,20)21)10-14(11)25(22,23)13-8-5-4-7-12(13)15(16,17)18/h4-5,7-8,11,14H,3,6,9-10H2,1-2H3/t11-,14?/m1/s1
InChIKeyGVWVLBCCOKONHE-YNODCEANSA-N
MW399.46 g/mol
LogP2.54
Rot. Bonds5

About (3R)-1-methylsulfonyl-3-propyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine

(3R)-1-methylsulfonyl-3-propyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine (PubChem CID 57230110) has the molecular formula C15H20F3NO4S2 and a molecular weight of 399.46 g/mol. Its IUPAC name is (3R)-1-methylsulfonyl-3-propyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine.

Molecular Properties

Compound Name(3R)-1-methylsulfonyl-3-propyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
PubChem CID57230110
Molecular FormulaC15H20F3NO4S2
Molecular Weight399.46 g/mol
Exact Mass399.08
IUPAC Name(3R)-1-methylsulfonyl-3-propyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine
SMILESCCC[C@@H]1CN(S(C)(=O)=O)CC1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H20F3NO4S2/c1-3-6-11-9-19(24(2,20)21)10-14(11)25(22,23)13-8-5-4-7-12(13)15(16,17)18/h4-5,7-8,11,14H,3,6,9-10H2,1-2H3/t11-,14?/m1/s1
InChIKeyGVWVLBCCOKONHE-YNODCEANSA-N
XLogP2.54
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-methylsulfonyl-3-propyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The IUPAC name of (3R)-1-methylsulfonyl-3-propyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine (CID 57230110) is (3R)-1-methylsulfonyl-3-propyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine.
What is the SMILES notation for (3R)-1-methylsulfonyl-3-propyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The canonical SMILES for (3R)-1-methylsulfonyl-3-propyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine is CCC[C@@H]1CN(S(C)(=O)=O)CC1S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of (3R)-1-methylsulfonyl-3-propyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
The InChIKey is GVWVLBCCOKONHE-YNODCEANSA-N. The full InChI is InChI=1S/C15H20F3NO4S2/c1-3-6-11-9-19(24(2,20)21)10-14(11)25(22,23)13-8-5-4-7-12(13)15(16,17)18/h4-5,7-8,11,14H,3,6,9-10H2,1-2H3/t11-,14?/m1/s1.
What are the key properties of (3R)-1-methylsulfonyl-3-propyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine?
(3R)-1-methylsulfonyl-3-propyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine has a molecular weight of 399.46 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methylsulfonyl-3-propyl-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine is sourced from PubChem (CID 57230110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).