2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide

C24H22F3N3O4S — CID 3783564

IUPAC2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
SMILESCC(C(=O)NN=Cc1ccccc1C(F)(F)F)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C24H22F3N3O4S/c1-17(23(31)29-28-16-18-8-6-7-11-22(18)24(25,26)27)30(35(2,32)33)19-12-14-21(15-13-19)34-20-9-4-3-5-10-20/h3-17H,1-2H3,(H,29,31)
InChIKeyWYFCNYZSWQUWMG-UHFFFAOYSA-N
MW505.52 g/mol
LogP4.80
Rot. Bonds8

About 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide

2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide (PubChem CID 3783564) has the molecular formula C24H22F3N3O4S and a molecular weight of 505.52 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
PubChem CID3783564
Molecular FormulaC24H22F3N3O4S
Molecular Weight505.52 g/mol
Exact Mass505.13
IUPAC Name2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide
SMILESCC(C(=O)NN=Cc1ccccc1C(F)(F)F)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C24H22F3N3O4S/c1-17(23(31)29-28-16-18-8-6-7-11-22(18)24(25,26)27)30(35(2,32)33)19-12-14-21(15-13-19)34-20-9-4-3-5-10-20/h3-17H,1-2H3,(H,29,31)
InChIKeyWYFCNYZSWQUWMG-UHFFFAOYSA-N
XLogP4.80
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[[(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]hydrazinylidene]methyl]benzoic acid
CID 126032111
(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126034810
(2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 136900641
(2R)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2-(N-methylsulfonylanilino)propanamide
CID 7211191
(2S)-N-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 26478294
(2R)-N-[(Z)-(4-bromo-5-methylfuran-2-yl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126033327
(2R)-N-[(Z)-3,3-dimethylbutan-2-ylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126030024
(2S)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 126033339
(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 126033340
(2S)-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126030614
(2R)-N-(cycloheptylideneamino)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126033079
(2R)-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126032195

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide?
The IUPAC name of 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide (CID 3783564) is 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide.
What is the SMILES notation for 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide?
The canonical SMILES for 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide is CC(C(=O)NN=Cc1ccccc1C(F)(F)F)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide?
The InChIKey is WYFCNYZSWQUWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O4S/c1-17(23(31)29-28-16-18-8-6-7-11-22(18)24(25,26)27)30(35(2,32)33)19-12-14-21(15-13-19)34-20-9-4-3-5-10-20/h3-17H,1-2H3,(H,29,31).
What are the key properties of 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide?
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide has a molecular weight of 505.52 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]propanamide is sourced from PubChem (CID 3783564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).