1-(3-cyanophenyl)-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]methanesulfonamide

C13H15F3N2O3S — CID 95323668

IUPAC1-(3-cyanophenyl)-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]methanesulfonamide
SMILESC[C@@H](COCC(F)(F)F)NS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C13H15F3N2O3S/c1-10(7-21-9-13(14,15)16)18-22(19,20)8-12-4-2-3-11(5-12)6-17/h2-5,10,18H,7-9H2,1H3/t10-/m0/s1
InChIKeyMPEQQVPUSBBDQD-JTQLQIEISA-N
MW336.34 g/mol
LogP1.95
Rot. Bonds7

About 1-(3-cyanophenyl)-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]methanesulfonamide

1-(3-cyanophenyl)-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]methanesulfonamide (PubChem CID 95323668) has the molecular formula C13H15F3N2O3S and a molecular weight of 336.34 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(3-cyanophenyl)-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]methanesulfonamide
PubChem CID95323668
Molecular FormulaC13H15F3N2O3S
Molecular Weight336.34 g/mol
Exact Mass336.08
IUPAC Name1-(3-cyanophenyl)-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]methanesulfonamide
SMILESC[C@@H](COCC(F)(F)F)NS(=O)(=O)Cc1cccc(C#N)c1
InChIInChI=1S/C13H15F3N2O3S/c1-10(7-21-9-13(14,15)16)18-22(19,20)8-12-4-2-3-11(5-12)6-17/h2-5,10,18H,7-9H2,1H3/t10-/m0/s1
InChIKeyMPEQQVPUSBBDQD-JTQLQIEISA-N
XLogP1.95
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyanophenyl)-N-(4-hydroxy-3-methylbutan-2-yl)methanesulfonamide
CID 115754866
1-(3-cyanophenyl)-N-(2-methoxypropyl)methanesulfonamide
CID 102697469
1-(3-cyanophenyl)-N-(1-hydroxy-4-methylpentan-3-yl)methanesulfonamide
CID 103836250
1-(3-cyanophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 83029588
(3-cyanophenyl)methanesulfonohydrazide
CID 43476897
N-(2-amino-4-methylpentyl)-1-(3-cyanophenyl)methanesulfonamide
CID 43606425
1-(3-cyanophenyl)-N-[2-methyl-3-(methylamino)propyl]methanesulfonamide
CID 115302875
1-(3-cyanophenyl)-N-(2-hydroxy-3-methylbutyl)methanesulfonamide
CID 115755079
1-(3-cyanophenyl)-N-(3-hydroxy-2,2-dimethylpropyl)methanesulfonamide
CID 115363084
3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzonitrile
CID 55010940
3-cyano-N-(4,4,4-trifluorobutan-2-yl)benzenesulfonamide
CID 104854782
1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)methanesulfonamide
CID 43256349

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]methanesulfonamide?
The IUPAC name of 1-(3-cyanophenyl)-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]methanesulfonamide (CID 95323668) is 1-(3-cyanophenyl)-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]methanesulfonamide.
What is the SMILES notation for 1-(3-cyanophenyl)-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]methanesulfonamide?
The canonical SMILES for 1-(3-cyanophenyl)-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]methanesulfonamide is C[C@@H](COCC(F)(F)F)NS(=O)(=O)Cc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]methanesulfonamide?
The InChIKey is MPEQQVPUSBBDQD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15F3N2O3S/c1-10(7-21-9-13(14,15)16)18-22(19,20)8-12-4-2-3-11(5-12)6-17/h2-5,10,18H,7-9H2,1H3/t10-/m0/s1.
What are the key properties of 1-(3-cyanophenyl)-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]methanesulfonamide?
1-(3-cyanophenyl)-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]methanesulfonamide has a molecular weight of 336.34 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]methanesulfonamide is sourced from PubChem (CID 95323668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).