1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide

C17H16F3N3O2S — CID 133360550

IUPAC1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1cccc(CNc2ccc(C(F)(F)F)cc2C#N)c1
InChIInChI=1S/C17H16F3N3O2S/c1-22-26(24,25)11-13-4-2-3-12(7-13)10-23-16-6-5-15(17(18,19)20)8-14(16)9-21/h2-8,22-23H,10-11H2,1H3
InChIKeyXNEPKEQVJXOMMD-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.24
Rot. Bonds6

About 1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide

1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 133360550) has the molecular formula C17H16F3N3O2S and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide
PubChem CID133360550
Molecular FormulaC17H16F3N3O2S
Molecular Weight383.40 g/mol
Exact Mass383.09
IUPAC Name1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1cccc(CNc2ccc(C(F)(F)F)cc2C#N)c1
InChIInChI=1S/C17H16F3N3O2S/c1-22-26(24,25)11-13-4-2-3-12(7-13)10-23-16-6-5-15(17(18,19)20)8-14(16)9-21/h2-8,22-23H,10-11H2,1H3
InChIKeyXNEPKEQVJXOMMD-UHFFFAOYSA-N
XLogP3.24
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile
CID 174921966
5-methyl-2-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 107926869
N-[2-cyano-4-(trifluoromethyl)phenyl]ethanesulfonamide
CID 112556193
2-(benzylamino)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 69108068
2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 133374221
4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide
CID 133374190
N-[4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]furan-2-carboxamide
CID 133373372
2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
CID 115911140
2-(benzylamino)-4-(trifluoromethyl)benzonitrile
CID 155452882
N-(cyanomethyl)-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 15616017
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268135
2-(2-propylsulfonylethylamino)-5-(trifluoromethyl)benzonitrile
CID 106724278

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of 1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide (CID 133360550) is 1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide is CNS(=O)(=O)Cc1cccc(CNc2ccc(C(F)(F)F)cc2C#N)c1.
What is the InChIKey of 1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is XNEPKEQVJXOMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2S/c1-22-26(24,25)11-13-4-2-3-12(7-13)10-23-16-6-5-15(17(18,19)20)8-14(16)9-21/h2-8,22-23H,10-11H2,1H3.
What are the key properties of 1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide?
1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 383.40 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-cyano-4-(trifluoromethyl)anilino]methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 133360550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).