2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide

C23H19ClF3N3O3S — CID 43880016

IUPAC2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
SMILESCc1ccc(/C=N/NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H19ClF3N3O3S/c1-16-7-9-17(10-8-16)14-28-29-22(31)15-30(34(32,33)19-5-3-2-4-6-19)21-13-18(23(25,26)27)11-12-20(21)24/h2-14H,15H2,1H3,(H,29,31)/b28-14+
InChIKeyZDBDAHJFBHGPAU-CCVNUDIWSA-N
MW509.94 g/mol
LogP5.01
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide (PubChem CID 43880016) has the molecular formula C23H19ClF3N3O3S and a molecular weight of 509.94 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
PubChem CID43880016
Molecular FormulaC23H19ClF3N3O3S
Molecular Weight509.94 g/mol
Exact Mass509.08
IUPAC Name2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
SMILESCc1ccc(/C=N/NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H19ClF3N3O3S/c1-16-7-9-17(10-8-16)14-28-29-22(31)15-30(34(32,33)19-5-3-2-4-6-19)21-13-18(23(25,26)27)11-12-20(21)24/h2-14H,15H2,1H3,(H,29,31)/b28-14+
InChIKeyZDBDAHJFBHGPAU-CCVNUDIWSA-N
XLogP5.01
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.94
LogP ≤ 55.01
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

tert-butyl 2-[4-[(Z)-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 6252120
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 6067105
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
CID 124631544
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
CID 124631543
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 6249250
methyl 4-[(Z)-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]hydrazinylidene]methyl]benzoate
CID 28589850
2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 27046659
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43880566
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-bromophenyl)ethylideneamino]acetamide
CID 43881491
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-1-(4-iodophenyl)ethylideneamino]acetamide
CID 43880820
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 2249406
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 92644288

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide (CID 43880016) is 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide is Cc1ccc(/C=N/NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide?
The InChIKey is ZDBDAHJFBHGPAU-CCVNUDIWSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3S/c1-16-7-9-17(10-8-16)14-28-29-22(31)15-30(34(32,33)19-5-3-2-4-6-19)21-13-18(23(25,26)27)11-12-20(21)24/h2-14H,15H2,1H3,(H,29,31)/b28-14+.
What are the key properties of 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide has a molecular weight of 509.94 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 43880016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).