N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]sulfonyl-2-hydroxy-2-methylpropanamide

About N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]sulfonyl-2-hydroxy-2-methylpropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]sulfonyl-2-hydroxy-2-methylpropanamide (PubChem CID 146184279) has the molecular formula C19H18F4N2O4S and a molecular weight of 446.42 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]sulfonyl-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name	N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]sulfonyl-2-hydroxy-2-methylpropanamide
PubChem CID	146184279
Molecular Formula	C19H18F4N2O4S
Molecular Weight	446.42 g/mol
Exact Mass	446.09
IUPAC Name	N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]sulfonyl-2-hydroxy-2-methylpropanamide
SMILES	C=C(F)/C=C\C(=C/C)S(=O)(=O)CC(C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChI	InChI=1S/C19H18F4N2O4S/c1-4-15(8-5-12(2)20)30(28,29)11-18(3,27)17(26)25-14-7-6-13(10-24)16(9-14)19(21,22)23/h4-9,27H,2,11H2,1,3H3,(H,25,26)/b8-5-,15-4-
InChIKey	FFDDSSXDAKAPGL-JVBDYRPJSA-N
XLogP	3.62
TPSA	107.26 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.42
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]sulfonyl-2-hydroxy-2-methylpropanamide?

The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]sulfonyl-2-hydroxy-2-methylpropanamide (CID 146184279) is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]sulfonyl-2-hydroxy-2-methylpropanamide.

What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]sulfonyl-2-hydroxy-2-methylpropanamide?

The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]sulfonyl-2-hydroxy-2-methylpropanamide is C=C(F)/C=C\C(=C/C)S(=O)(=O)CC(C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.

What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]sulfonyl-2-hydroxy-2-methylpropanamide?

The InChIKey is FFDDSSXDAKAPGL-JVBDYRPJSA-N. The full InChI is InChI=1S/C19H18F4N2O4S/c1-4-15(8-5-12(2)20)30(28,29)11-18(3,27)17(26)25-14-7-6-13(10-24)16(9-14)19(21,22)23/h4-9,27H,2,11H2,1,3H3,(H,25,26)/b8-5-,15-4-.

What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]sulfonyl-2-hydroxy-2-methylpropanamide?

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]sulfonyl-2-hydroxy-2-methylpropanamide has a molecular weight of 446.42 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]sulfonyl-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 146184279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).