2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide

C22H19Cl2N3O3S2 — CID 92661254

IUPAC2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCSc1ccc(/C=N\NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19Cl2N3O3S2/c1-31-18-10-7-16(8-11-18)14-25-26-22(28)15-27(21-12-9-17(23)13-20(21)24)32(29,30)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,26,28)/b25-14-
InChIKeyIENYQJKRIBAFSW-QFEZKATASA-N
MW508.45 g/mol
LogP5.06
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide (PubChem CID 92661254) has the molecular formula C22H19Cl2N3O3S2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
PubChem CID92661254
Molecular FormulaC22H19Cl2N3O3S2
Molecular Weight508.45 g/mol
Exact Mass507.02
IUPAC Name2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
SMILESCSc1ccc(/C=N\NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H19Cl2N3O3S2/c1-31-18-10-7-16(8-11-18)14-25-26-22(28)15-27(21-12-9-17(23)13-20(21)24)32(29,30)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,26,28)/b25-14-
InChIKeyIENYQJKRIBAFSW-QFEZKATASA-N
XLogP5.06
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 55.06
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-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 124535426
[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6310929
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 94838054
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 92644288
2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 6876899
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[4-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 3616947
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 99655034
2-[N-(benzenesulfonyl)-2-methylanilino]-N-(benzylideneamino)acetamide
CID 2716777
N-[(Z)-benzylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetamide
CID 126135336
N-[(Z)-benzylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 126033666
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126191378
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 124544379

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide (CID 92661254) is 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide is CSc1ccc(/C=N\NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
The InChIKey is IENYQJKRIBAFSW-QFEZKATASA-N. The full InChI is InChI=1S/C22H19Cl2N3O3S2/c1-31-18-10-7-16(8-11-18)14-25-26-22(28)15-27(21-12-9-17(23)13-20(21)24)32(29,30)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,26,28)/b25-14-.
What are the key properties of 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide has a molecular weight of 508.45 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 92661254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).