2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide

C24H19F6N3O3S — CID 124535099

IUPAC2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccccc2C(F)(F)F)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H19F6N3O3S/c1-16-9-11-20(12-10-16)37(35,36)33(19-7-4-6-18(13-19)23(25,26)27)15-22(34)32-31-14-17-5-2-3-8-21(17)24(28,29)30/h2-14H,15H2,1H3,(H,32,34)/b31-14-
InChIKeyYHHWWLAVPOYMIL-AQLQTECXSA-N
MW543.49 g/mol
LogP5.38
Rot. Bonds7

About 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide

2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 124535099) has the molecular formula C24H19F6N3O3S and a molecular weight of 543.49 g/mol. Its IUPAC name is 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID124535099
Molecular FormulaC24H19F6N3O3S
Molecular Weight543.49 g/mol
Exact Mass543.11
IUPAC Name2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccccc2C(F)(F)F)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C24H19F6N3O3S/c1-16-9-11-20(12-10-16)37(35,36)33(19-7-4-6-18(13-19)23(25,26)27)15-22(34)32-31-14-17-5-2-3-8-21(17)24(28,29)30/h2-14H,15H2,1H3,(H,32,34)/b31-14-
InChIKeyYHHWWLAVPOYMIL-AQLQTECXSA-N
XLogP5.38
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.49
LogP ≤ 55.38
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-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 126191438
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 126190899
N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3128302
tert-butyl 2-[4-[(Z)-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124535033
N-[(2S)-3-methylbutan-2-yl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 100562884
N-[(2-methylphenyl)methyl]-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1339113
N-hexyl-2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 127046267
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 98082541
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 99655109
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 92644376
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 92511378
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135515655

Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 124535099) is 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccccc2C(F)(F)F)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is YHHWWLAVPOYMIL-AQLQTECXSA-N. The full InChI is InChI=1S/C24H19F6N3O3S/c1-16-9-11-20(12-10-16)37(35,36)33(19-7-4-6-18(13-19)23(25,26)27)15-22(34)32-31-14-17-5-2-3-8-21(17)24(28,29)30/h2-14H,15H2,1H3,(H,32,34)/b31-14-.
What are the key properties of 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 543.49 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 124535099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).