4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide

C20H20F3N3O3S — CID 67775280

IUPAC4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NC[C@@H](Oc2ccc(C(F)(F)F)cc2)C2CCNC2)cc1
InChIInChI=1S/C20H20F3N3O3S/c21-20(22,23)16-3-5-17(6-4-16)29-19(15-9-10-25-12-15)13-26-30(27,28)18-7-1-14(11-24)2-8-18/h1-8,15,19,25-26H,9-10,12-13H2/t15?,19-/m1/s1
InChIKeyMODJDMXOBBFLOE-XCWJXAQQSA-N
MW439.46 g/mol
LogP2.91
Rot. Bonds7

About 4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide

4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide (PubChem CID 67775280) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is 4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
PubChem CID67775280
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Name4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NC[C@@H](Oc2ccc(C(F)(F)F)cc2)C2CCNC2)cc1
InChIInChI=1S/C20H20F3N3O3S/c21-20(22,23)16-3-5-17(6-4-16)29-19(15-9-10-25-12-15)13-26-30(27,28)18-7-1-14(11-24)2-8-18/h1-8,15,19,25-26H,9-10,12-13H2/t15?,19-/m1/s1
InChIKeyMODJDMXOBBFLOE-XCWJXAQQSA-N
XLogP2.91
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid
CID 67774874
N-[3-[[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]phenyl]acetamide
CID 67775535
(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
(3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide
CID 140583207
(2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
CID 67777056
(3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
CID 67122479
(2S)-N-benzyl-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
CID 67775295
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

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide (CID 67775280) is 4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NC[C@@H](Oc2ccc(C(F)(F)F)cc2)C2CCNC2)cc1.
What is the InChIKey of 4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide?
The InChIKey is MODJDMXOBBFLOE-XCWJXAQQSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c21-20(22,23)16-3-5-17(6-4-16)29-19(15-9-10-25-12-15)13-26-30(27,28)18-7-1-14(11-24)2-8-18/h1-8,15,19,25-26H,9-10,12-13H2/t15?,19-/m1/s1.
What are the key properties of 4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide?
4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide has a molecular weight of 439.46 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 67775280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).