(2S,4R)-4-(benzenesulfonyl)-1-benzyl-2-(trifluoromethyl)pyrrolidine

C18H18F3NO2S — CID 71534068

IUPAC(2S,4R)-4-(benzenesulfonyl)-1-benzyl-2-(trifluoromethyl)pyrrolidine
SMILESO=S(=O)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)N(Cc2ccccc2)C1
InChIInChI=1S/C18H18F3NO2S/c19-18(20,21)17-11-16(25(23,24)15-9-5-2-6-10-15)13-22(17)12-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17+/m1/s1
InChIKeyQNQSGTRUFFSOCL-SJORKVTESA-N
MW369.41 g/mol
LogP3.67
Rot. Bonds4

About (2S,4R)-4-(benzenesulfonyl)-1-benzyl-2-(trifluoromethyl)pyrrolidine

(2S,4R)-4-(benzenesulfonyl)-1-benzyl-2-(trifluoromethyl)pyrrolidine (PubChem CID 71534068) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is (2S,4R)-4-(benzenesulfonyl)-1-benzyl-2-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,4R)-4-(benzenesulfonyl)-1-benzyl-2-(trifluoromethyl)pyrrolidine
PubChem CID71534068
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC Name(2S,4R)-4-(benzenesulfonyl)-1-benzyl-2-(trifluoromethyl)pyrrolidine
SMILESO=S(=O)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)N(Cc2ccccc2)C1
InChIInChI=1S/C18H18F3NO2S/c19-18(20,21)17-11-16(25(23,24)15-9-5-2-6-10-15)13-22(17)12-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17+/m1/s1
InChIKeyQNQSGTRUFFSOCL-SJORKVTESA-N
XLogP3.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(benzenesulfonyl)-1-benzyl-2-(trifluoromethyl)pyrrolidine?
The IUPAC name of (2S,4R)-4-(benzenesulfonyl)-1-benzyl-2-(trifluoromethyl)pyrrolidine (CID 71534068) is (2S,4R)-4-(benzenesulfonyl)-1-benzyl-2-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for (2S,4R)-4-(benzenesulfonyl)-1-benzyl-2-(trifluoromethyl)pyrrolidine?
The canonical SMILES for (2S,4R)-4-(benzenesulfonyl)-1-benzyl-2-(trifluoromethyl)pyrrolidine is O=S(=O)(c1ccccc1)[C@@H]1C[C@@H](C(F)(F)F)N(Cc2ccccc2)C1.
What is the InChIKey of (2S,4R)-4-(benzenesulfonyl)-1-benzyl-2-(trifluoromethyl)pyrrolidine?
The InChIKey is QNQSGTRUFFSOCL-SJORKVTESA-N. The full InChI is InChI=1S/C18H18F3NO2S/c19-18(20,21)17-11-16(25(23,24)15-9-5-2-6-10-15)13-22(17)12-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17+/m1/s1.
What are the key properties of (2S,4R)-4-(benzenesulfonyl)-1-benzyl-2-(trifluoromethyl)pyrrolidine?
(2S,4R)-4-(benzenesulfonyl)-1-benzyl-2-(trifluoromethyl)pyrrolidine has a molecular weight of 369.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(benzenesulfonyl)-1-benzyl-2-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 71534068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).