2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide

C22H17F4N3O3S — CID 126190899

IUPAC2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C22H17F4N3O3S/c23-17-10-12-18(13-11-17)29(33(31,32)19-7-2-1-3-8-19)15-21(30)28-27-14-16-6-4-5-9-20(16)22(24,25)26/h1-14H,15H2,(H,28,30)/b27-14-
InChIKeyHRWUFNHMNUXCLR-VYYCAZPPSA-N
MW479.46 g/mol
LogP4.19
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 126190899) has the molecular formula C22H17F4N3O3S and a molecular weight of 479.46 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID126190899
Molecular FormulaC22H17F4N3O3S
Molecular Weight479.46 g/mol
Exact Mass479.09
IUPAC Name2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C22H17F4N3O3S/c23-17-10-12-18(13-11-17)29(33(31,32)19-7-2-1-3-8-19)15-21(30)28-27-14-16-6-4-5-9-20(16)22(24,25)26/h1-14H,15H2,(H,28,30)/b27-14-
InChIKeyHRWUFNHMNUXCLR-VYYCAZPPSA-N
XLogP4.19
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.19
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-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 92511378
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 98082541
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2249406
2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 124535099
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-1,2-dihydroacenaphthylen-5-ylmethylideneamino]acetamide
CID 28577117
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2250014
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135515655
2-(N-(4-fluorophenyl)sulfonylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1252073
2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 126191438
N-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3128302
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 126146123
2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1339403

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 126190899) is 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is HRWUFNHMNUXCLR-VYYCAZPPSA-N. The full InChI is InChI=1S/C22H17F4N3O3S/c23-17-10-12-18(13-11-17)29(33(31,32)19-7-2-1-3-8-19)15-21(30)28-27-14-16-6-4-5-9-20(16)22(24,25)26/h1-14H,15H2,(H,28,30)/b27-14-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 479.46 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126190899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).