N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide

C18H17F4N3O2S — CID 139895089

IUPACN-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide
SMILESCC(C)(CNc1ccc(C#N)c(C(F)(F)F)c1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H17F4N3O2S/c1-17(2,25-28(26,27)15-7-4-13(19)5-8-15)11-24-14-6-3-12(10-23)16(9-14)18(20,21)22/h3-9,24-25H,11H2,1-2H3
InChIKeyFECLVBRYCFSASS-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.89
Rot. Bonds6

About N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide

N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide (PubChem CID 139895089) has the molecular formula C18H17F4N3O2S and a molecular weight of 415.41 g/mol. Its IUPAC name is N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide
PubChem CID139895089
Molecular FormulaC18H17F4N3O2S
Molecular Weight415.41 g/mol
Exact Mass415.10
IUPAC NameN-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide
SMILESCC(C)(CNc1ccc(C#N)c(C(F)(F)F)c1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H17F4N3O2S/c1-17(2,25-28(26,27)15-7-4-13(19)5-8-15)11-24-14-6-3-12(10-23)16(9-14)18(20,21)22/h3-9,24-25H,11H2,1-2H3
InChIKeyFECLVBRYCFSASS-UHFFFAOYSA-N
XLogP3.89
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide 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-[[(2R)-2-amino-3-(4-fluorophenyl)sulfonyl-2-methyl-3-oxopropyl]amino]-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 173108250
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-deuterio-2-deuteriooxy-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 25207708
(2R)-2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-methylpropanamide
CID 46893554
N-(2-amino-2-methylpropyl)-4-cyano-3-(trifluoromethyl)benzenesulfonamide
CID 119988446
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
2-tert-butylperoxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonothioyl-2-methylpropanamide
CID 175589860
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile
CID 106254337
1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea
CID 18753317
4-[[3-tert-butylsulfonyl-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propyl]amino]-2-(trifluoromethyl)benzonitrile
CID 150400833
N-[4-cyano-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 65483984
N-[2-[3,4-bis(trifluoromethyl)anilino]ethyl]-4-fluorobenzenesulfonamide
CID 137462583
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11635858

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide (CID 139895089) is N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide is CC(C)(CNc1ccc(C#N)c(C(F)(F)F)c1)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide?
The InChIKey is FECLVBRYCFSASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O2S/c1-17(2,25-28(26,27)15-7-4-13(19)5-8-15)11-24-14-6-3-12(10-23)16(9-14)18(20,21)22/h3-9,24-25H,11H2,1-2H3.
What are the key properties of N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide?
N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide has a molecular weight of 415.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropan-2-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 139895089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).