N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide

C12H14F3N3O2S — CID 86797695

IUPACN-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNc1cc(C#N)ccc1C(F)(F)F
InChIInChI=1S/C12H14F3N3O2S/c1-2-21(19,20)18-6-5-17-11-7-9(8-16)3-4-10(11)12(13,14)15/h3-4,7,17-18H,2,5-6H2,1H3
InChIKeyKEFOXYCPFIHOLI-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.93
Rot. Bonds6

About N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide

N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide (PubChem CID 86797695) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide
PubChem CID86797695
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC NameN-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNc1cc(C#N)ccc1C(F)(F)F
InChIInChI=1S/C12H14F3N3O2S/c1-2-21(19,20)18-6-5-17-11-7-9(8-16)3-4-10(11)12(13,14)15/h3-4,7,17-18H,2,5-6H2,1H3
InChIKeyKEFOXYCPFIHOLI-UHFFFAOYSA-N
XLogP1.93
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile
CID 107444968
3-[(3-hydroxy-2-methylpropyl)amino]-4-(trifluoromethyl)benzonitrile
CID 86797657
3-[2-[4-(dimethylamino)piperidin-1-yl]ethylamino]-4-(trifluoromethyl)benzonitrile
CID 75510041
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
2-[5-cyano-2-(trifluoromethyl)anilino]-N-(2,2,2-trifluoroethyl)acetamide
CID 86797674
3-[2-(6-chloro-3-pyridinyl)ethylamino]-4-(trifluoromethyl)benzonitrile
CID 133491501
3-decylsulfonyl-4-(trifluoromethyl)benzonitrile
CID 54512075
3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile
CID 99626307
3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile
CID 86797700
N-[4-cyano-2-(trifluoromethyl)phenyl]propanamide
CID 60705592
N-[4-cyano-2-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 64591216
4-methyl-3-(2-propylsulfonylethylamino)benzonitrile
CID 106723578

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide (CID 86797695) is N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCNc1cc(C#N)ccc1C(F)(F)F.
What is the InChIKey of N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide?
The InChIKey is KEFOXYCPFIHOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c1-2-21(19,20)18-6-5-17-11-7-9(8-16)3-4-10(11)12(13,14)15/h3-4,7,17-18H,2,5-6H2,1H3.
What are the key properties of N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide?
N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide has a molecular weight of 321.32 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-cyano-2-(trifluoromethyl)anilino]ethyl]ethanesulfonamide is sourced from PubChem (CID 86797695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).