2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide

C24H21ClF3N3O4S — CID 98082541

IUPAC2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESCCOc1ccc(N(CC(=O)N/N=C\c2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21ClF3N3O4S/c1-2-35-20-11-9-19(10-12-20)31(36(33,34)21-13-7-18(25)8-14-21)16-23(32)30-29-15-17-5-3-4-6-22(17)24(26,27)28/h3-15H,2,16H2,1H3,(H,30,32)/b29-15-
InChIKeyZVBLJRDENIPEQY-FDVSRXAVSA-N
MW539.96 g/mol
LogP5.10
Rot. Bonds9

About 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide

2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 98082541) has the molecular formula C24H21ClF3N3O4S and a molecular weight of 539.96 g/mol. Its IUPAC name is 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID98082541
Molecular FormulaC24H21ClF3N3O4S
Molecular Weight539.96 g/mol
Exact Mass539.09
IUPAC Name2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESCCOc1ccc(N(CC(=O)N/N=C\c2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H21ClF3N3O4S/c1-2-35-20-11-9-19(10-12-20)31(36(33,34)21-13-7-18(25)8-14-21)16-23(32)30-29-15-17-5-3-4-6-22(17)24(26,27)28/h3-15H,2,16H2,1H3,(H,30,32)/b29-15-
InChIKeyZVBLJRDENIPEQY-FDVSRXAVSA-N
XLogP5.10
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.96
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 92641057
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 28588927
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 126190899
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 92661778
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-1-phenylethylideneamino]acetamide
CID 94837936
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 28589719
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetamide
CID 92644228
2-(4-chlorophenoxy)-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6899394
4-[[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 3836684
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136905651
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 92511379
2-(N-(4-chlorophenyl)sulfonylanilino)-N-(4-ethoxyphenyl)acetamide
CID 1318540

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 98082541) is 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is CCOc1ccc(N(CC(=O)N/N=C\c2ccccc2C(F)(F)F)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is ZVBLJRDENIPEQY-FDVSRXAVSA-N. The full InChI is InChI=1S/C24H21ClF3N3O4S/c1-2-35-20-11-9-19(10-12-20)31(36(33,34)21-13-7-18(25)8-14-21)16-23(32)30-29-15-17-5-3-4-6-22(17)24(26,27)28/h3-15H,2,16H2,1H3,(H,30,32)/b29-15-.
What are the key properties of 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 539.96 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 98082541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).