4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide

C18H16F3N3O2S — CID 133374190

IUPAC4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide
SMILESN#Cc1cc(C(F)(F)F)ccc1NCc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C18H16F3N3O2S/c19-18(20,21)14-3-8-17(13(9-14)10-22)23-11-12-1-6-16(7-2-12)27(25,26)24-15-4-5-15/h1-3,6-9,15,23-24H,4-5,11H2
InChIKeyYAHLRAUIWVFHKZ-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.63
Rot. Bonds6

About 4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide

4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide (PubChem CID 133374190) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide
PubChem CID133374190
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide
SMILESN#Cc1cc(C(F)(F)F)ccc1NCc1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C18H16F3N3O2S/c19-18(20,21)14-3-8-17(13(9-14)10-22)23-11-12-1-6-16(7-2-12)27(25,26)24-15-4-5-15/h1-3,6-9,15,23-24H,4-5,11H2
InChIKeyYAHLRAUIWVFHKZ-UHFFFAOYSA-N
XLogP3.63
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide?
The IUPAC name of 4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide (CID 133374190) is 4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide.
What is the SMILES notation for 4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide?
The canonical SMILES for 4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide is N#Cc1cc(C(F)(F)F)ccc1NCc1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of 4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide?
The InChIKey is YAHLRAUIWVFHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c19-18(20,21)14-3-8-17(13(9-14)10-22)23-11-12-1-6-16(7-2-12)27(25,26)24-15-4-5-15/h1-3,6-9,15,23-24H,4-5,11H2.
What are the key properties of 4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide?
4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide has a molecular weight of 395.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-4-(trifluoromethyl)anilino]methyl]-N-cyclopropylbenzenesulfonamide is sourced from PubChem (CID 133374190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).