2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide

C22H18F3N3O4S — CID 137077812

IUPAC2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccccc1O
InChIInChI=1S/C22H18F3N3O4S/c23-22(24,25)17-8-6-9-18(13-17)28(33(31,32)19-10-2-1-3-11-19)15-21(30)27-26-14-16-7-4-5-12-20(16)29/h1-14,29H,15H2,(H,27,30)/b26-14-
InChIKeyHTQDIZWMYSDIEZ-WGARJPEWSA-N
MW477.46 g/mol
LogP3.76
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 137077812) has the molecular formula C22H18F3N3O4S and a molecular weight of 477.46 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID137077812
Molecular FormulaC22H18F3N3O4S
Molecular Weight477.46 g/mol
Exact Mass477.10
IUPAC Name2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccccc1O
InChIInChI=1S/C22H18F3N3O4S/c23-22(24,25)17-8-6-9-18(13-17)28(33(31,32)19-10-2-1-3-11-19)15-21(30)27-26-14-16-7-4-5-12-20(16)29/h1-14,29H,15H2,(H,27,30)/b26-14-
InChIKeyHTQDIZWMYSDIEZ-WGARJPEWSA-N
XLogP3.76
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1E)-2-(2-hydroxyphenyl)-1-azaprop-1-enyl]-2-[(methylsulfonyl)phenylamino]a cetamide
CID 135519931
4-ethoxy-N-{2-[2-(2-hydroxybenzylidene)hydrazino]-2-oxoethyl}-N-(4-methylphenyl)benzenesulfonamide
CID 135475964
N''-(2-hydroxybenzylidene)-2-(N-(4-chlorophenyl)phenylsulfonamido)acetohydrazide
CID 135537472
N-(2-{2-[1-(2-hydroxyphenyl)ethylidene]hydrazino}-2-oxoethyl)-N-phenylbenzenesulfonamide
CID 135470730
N-(3-bromophenyl)-N-[2-(2-{2-hydroxy-5-nitrobenzylidene}hydrazino)-2-oxoethyl]benzenesulfonamide
CID 135509006
N-({N'-[(E)-(2-Hydroxyphenyl)methylidene]hydrazinecarbonyl}methyl)-N-(4-methylphenyl)benzenesulfonamide
CID 135515655
N''-(1-(2-hydroxyphenyl)ethylidene)-2-(N-phenylphenylsulfonamido)acetohydrazide
CID 135613341
2-(N-(3-chlorophenyl)phenylsulfonamido)-N''-(1-(2-hydroxyphenyl)ethylidene)acetohydrazide
CID 135644174
N'-(2-Hydroxybenzylidene)-2-(3-toluidino)acetohydrazide
CID 135479388
(E)-N-(4-(N-(2-(2-(3-hydroxybenzylidene)hydrazinyl)-2-oxoethyl)-N-methylsulfamoyl)phenyl)acetamide
CID 6882696
N-({N'-[(E)-(2-Fluorophenyl)methylidene]hydrazinecarbonyl}methyl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 6896030
N-({N'-[(E)-(4-Fluorophenyl)methylidene]hydrazinecarbonyl}methyl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 6896252

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide (CID 137077812) is 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide is O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccccc1O.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is HTQDIZWMYSDIEZ-WGARJPEWSA-N. The full InChI is InChI=1S/C22H18F3N3O4S/c23-22(24,25)17-8-6-9-18(13-17)28(33(31,32)19-10-2-1-3-11-19)15-21(30)27-26-14-16-7-4-5-12-20(16)29/h1-14,29H,15H2,(H,27,30)/b26-14-.
What are the key properties of 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 477.46 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137077812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).