(2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide

C15H21F3N2O3S — CID 67777056

IUPAC(2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H](Oc1ccc(C(F)(F)F)cc1)C1CCNC1
InChIInChI=1S/C15H21F3N2O3S/c1-20(2)24(21,22)10-14(11-7-8-19-9-11)23-13-5-3-12(4-6-13)15(16,17)18/h3-6,11,14,19H,7-10H2,1-2H3/t11?,14-/m1/s1
InChIKeyYCXSCUFTPXTRIV-SBXXRYSUSA-N
MW366.41 g/mol
LogP1.95
Rot. Bonds6

About (2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide

(2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide (PubChem CID 67777056) has the molecular formula C15H21F3N2O3S and a molecular weight of 366.41 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
PubChem CID67777056
Molecular FormulaC15H21F3N2O3S
Molecular Weight366.41 g/mol
Exact Mass366.12
IUPAC Name(2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H](Oc1ccc(C(F)(F)F)cc1)C1CCNC1
InChIInChI=1S/C15H21F3N2O3S/c1-20(2)24(21,22)10-14(11-7-8-19-9-11)23-13-5-3-12(4-6-13)15(16,17)18/h3-6,11,14,19H,7-10H2,1-2H3/t11?,14-/m1/s1
InChIKeyYCXSCUFTPXTRIV-SBXXRYSUSA-N
XLogP1.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate
CID 66974891
3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
CID 56960764
N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide
CID 66974857
(3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide
CID 140583207
(2S)-N-benzyl-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
CID 67775295
3-[(1R)-2-ethylsulfanyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 66861082
(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethoxy)phenoxy]ethyl]pyrrolidine
CID 66974872
(3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
CID 67122479
N-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 67777309
N-[(2R)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 67774785
5-[(1S)-2-methylsulfonyl-1-[(3S)-pyrrolidin-3-yl]ethoxy]-2-(trifluoromethyl)pyridine
CID 66975215
4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid
CID 67774874

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide?
The IUPAC name of (2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide (CID 67777056) is (2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide.
What is the SMILES notation for (2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide?
The canonical SMILES for (2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide is CN(C)S(=O)(=O)C[C@@H](Oc1ccc(C(F)(F)F)cc1)C1CCNC1.
What is the InChIKey of (2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide?
The InChIKey is YCXSCUFTPXTRIV-SBXXRYSUSA-N. The full InChI is InChI=1S/C15H21F3N2O3S/c1-20(2)24(21,22)10-14(11-7-8-19-9-11)23-13-5-3-12(4-6-13)15(16,17)18/h3-6,11,14,19H,7-10H2,1-2H3/t11?,14-/m1/s1.
What are the key properties of (2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide?
(2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide has a molecular weight of 366.41 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide is sourced from PubChem (CID 67777056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).