2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide

C20H22F3N3O3S — CID 6876893

IUPAC2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESCC(C)c1ccc(N(CC(=O)N/N=C/c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H22F3N3O3S/c1-14(2)16-7-9-18(10-8-16)26(30(3,28)29)13-19(27)25-24-12-15-5-4-6-17(11-15)20(21,22)23/h4-12,14H,13H2,1-3H3,(H,25,27)/b24-12+
InChIKeySWQHZROMAITEAB-WYMPLXKRSA-N
MW441.48 g/mol
LogP3.75
Rot. Bonds7

About 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide

2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 6876893) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID6876893
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Name2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESCC(C)c1ccc(N(CC(=O)N/N=C/c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C20H22F3N3O3S/c1-14(2)16-7-9-18(10-8-16)26(30(3,28)29)13-19(27)25-24-12-15-5-4-6-17(11-15)20(21,22)23/h4-12,14H,13H2,1-3H3,(H,25,27)/b24-12+
InChIKeySWQHZROMAITEAB-WYMPLXKRSA-N
XLogP3.75
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 4677632
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(3-bromophenyl)methylideneamino]acetamide
CID 3108689
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 137118985
2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 16761126
N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 7929512
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 6249250
N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 2467181
N-[(E)-benzylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 43879630
2-(4-chloro-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1100011
N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 5341237
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-phenylethyl]acetamide
CID 2273018
2-(4-chloro-N-methylsulfonylanilino)-N-[[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3296262

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 6876893) is 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide is CC(C)c1ccc(N(CC(=O)N/N=C/c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is SWQHZROMAITEAB-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c1-14(2)16-7-9-18(10-8-16)26(30(3,28)29)13-19(27)25-24-12-15-5-4-6-17(11-15)20(21,22)23/h4-12,14H,13H2,1-3H3,(H,25,27)/b24-12+.
What are the key properties of 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide?
2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 441.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-[(E)-[3-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6876893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).