3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide

C13H14F3N3O2S — CID 94764478

IUPAC3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)N[C@@H]2CCN(CC(F)(F)F)C2)c1
InChIInChI=1S/C13H14F3N3O2S/c14-13(15,16)9-19-5-4-11(8-19)18-22(20,21)12-3-1-2-10(6-12)7-17/h1-3,6,11,18H,4-5,8-9H2/t11-/m1/s1
InChIKeyBVYMDDWSTFBQEB-LLVKDONJSA-N
MW333.34 g/mol
LogP1.47
Rot. Bonds4

About 3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide

3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 94764478) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
PubChem CID94764478
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC Name3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)N[C@@H]2CCN(CC(F)(F)F)C2)c1
InChIInChI=1S/C13H14F3N3O2S/c14-13(15,16)9-19-5-4-11(8-19)18-22(20,21)12-3-1-2-10(6-12)7-17/h1-3,6,11,18H,4-5,8-9H2/t11-/m1/s1
InChIKeyBVYMDDWSTFBQEB-LLVKDONJSA-N
XLogP1.47
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 48946307
N-[(3R)-1-[[4-(4-chlorophenyl)phenyl]methyl]pyrrolidin-3-yl]-3-cyanobenzenesulfonamide
CID 130224703
3-cyano-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide
CID 24651396
3-cyano-N-(oxolan-3-yl)benzenesulfonamide
CID 80714272
6-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile
CID 129368242
cis-(1R,3S)-3-[(3-cyanophenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 106321518
3-cyano-N-(4-methylcycloheptyl)benzenesulfonamide
CID 102794968
3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide
CID 71979281
N-[(3S)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]-6-morpholin-4-ylpyridine-3-sulfonamide
CID 166097304
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 10188851
3-(benzylsulfamoyl)-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide
CID 60604981
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]benzenesulfonamide
CID 10115587

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide (CID 94764478) is 3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide is N#Cc1cccc(S(=O)(=O)N[C@@H]2CCN(CC(F)(F)F)C2)c1.
What is the InChIKey of 3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is BVYMDDWSTFBQEB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c14-13(15,16)9-19-5-4-11(8-19)18-22(20,21)12-3-1-2-10(6-12)7-17/h1-3,6,11,18H,4-5,8-9H2/t11-/m1/s1.
What are the key properties of 3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide?
3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 333.34 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 94764478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).