(3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide

C14H19F3N2O3S — CID 140583207

IUPAC(3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide
SMILESNS(=O)(=O)CC[C@H](Oc1ccc(C(F)(F)F)cc1)[C@@H]1CCNC1
InChIInChI=1S/C14H19F3N2O3S/c15-14(16,17)11-1-3-12(4-2-11)22-13(6-8-23(18,20)21)10-5-7-19-9-10/h1-4,10,13,19H,5-9H2,(H2,18,20,21)/t10-,13+/m1/s1
InChIKeyOONZBHZMGASVDL-MFKMUULPSA-N
MW352.38 g/mol
LogP1.74
Rot. Bonds6

About (3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide

(3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide (PubChem CID 140583207) has the molecular formula C14H19F3N2O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is (3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide.

Molecular Properties

Compound Name(3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide
PubChem CID140583207
Molecular FormulaC14H19F3N2O3S
Molecular Weight352.38 g/mol
Exact Mass352.11
IUPAC Name(3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide
SMILESNS(=O)(=O)CC[C@H](Oc1ccc(C(F)(F)F)cc1)[C@@H]1CCNC1
InChIInChI=1S/C14H19F3N2O3S/c15-14(16,17)11-1-3-12(4-2-11)22-13(6-8-23(18,20)21)10-5-7-19-9-10/h1-4,10,13,19H,5-9H2,(H2,18,20,21)/t10-,13+/m1/s1
InChIKeyOONZBHZMGASVDL-MFKMUULPSA-N
XLogP1.74
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
CID 56960764
(3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
CID 67122479
(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate
CID 66974891
(2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
CID 67777056
N-[(2R)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 67774785
N-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 67777309
N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide
CID 66974857
3-[(1R)-2-ethylsulfanyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 66861082
(2S)-N-benzyl-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
CID 67775295
4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid
CID 67774874
4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 67775280
3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 66859831

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide?
The IUPAC name of (3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide (CID 140583207) is (3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide.
What is the SMILES notation for (3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide?
The canonical SMILES for (3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide is NS(=O)(=O)CC[C@H](Oc1ccc(C(F)(F)F)cc1)[C@@H]1CCNC1.
What is the InChIKey of (3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide?
The InChIKey is OONZBHZMGASVDL-MFKMUULPSA-N. The full InChI is InChI=1S/C14H19F3N2O3S/c15-14(16,17)11-1-3-12(4-2-11)22-13(6-8-23(18,20)21)10-5-7-19-9-10/h1-4,10,13,19H,5-9H2,(H2,18,20,21)/t10-,13+/m1/s1.
What are the key properties of (3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide?
(3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide has a molecular weight of 352.38 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide is sourced from PubChem (CID 140583207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).