N-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide

C22H16Cl2N4O4S — CID 126123731

IUPACN-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide
SMILESCC(=O)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H16Cl2N4O4S/c1-13(29)26-19-4-2-3-5-21(19)33-20-9-7-16(28(31)32)10-14(20)12-25-27-22(30)17-8-6-15(23)11-18(17)24/h2-12H,1H3,(H,26,29)(H,27,30)/b25-12+
InChIKeyNKUFLLDRJANZFS-BRJLIKDPSA-N
MW503.37 g/mol
LogP5.78
Rot. Bonds7

About N-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide

N-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide (PubChem CID 126123731) has the molecular formula C22H16Cl2N4O4S and a molecular weight of 503.37 g/mol. Its IUPAC name is N-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide
PubChem CID126123731
Molecular FormulaC22H16Cl2N4O4S
Molecular Weight503.37 g/mol
Exact Mass502.03
IUPAC NameN-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide
SMILESCC(=O)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H16Cl2N4O4S/c1-13(29)26-19-4-2-3-5-21(19)33-20-9-7-16(28(31)32)10-14(20)12-25-27-22(30)17-8-6-15(23)11-18(17)24/h2-12H,1H3,(H,26,29)(H,27,30)/b25-12+
InChIKeyNKUFLLDRJANZFS-BRJLIKDPSA-N
XLogP5.78
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.37
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide
CID 126126526
2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide
CID 126117727
2,4-dichloro-N-[(2-chloro-5-nitrophenyl)methylideneamino]benzamide
CID 4507805
2-chloro-N-[(2-fluorophenyl)methylideneamino]-4-nitrobenzamide
CID 4520200
2,4-dichloro-N-[(2-nitrophenyl)methylideneamino]benzamide
CID 774246
N-[2-[2-[(4-methoxyphenyl)iminomethyl]-4-nitrophenyl]sulfanylphenyl]acetamide
CID 126124279
2-chloro-N-[(E)-naphthalen-1-ylmethylideneamino]-4-nitrobenzamide
CID 5334573
N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 126125955
[2-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 4-nitrobenzoate
CID 126233402
4-acetamido-N-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 4027376
4-acetamido-N-[(E)-[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 124551903
2-chloro-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]-4-nitrobenzamide
CID 6896329

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide?
The IUPAC name of N-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide (CID 126123731) is N-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide?
The canonical SMILES for N-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide is CC(=O)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide?
The InChIKey is NKUFLLDRJANZFS-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H16Cl2N4O4S/c1-13(29)26-19-4-2-3-5-21(19)33-20-9-7-16(28(31)32)10-14(20)12-25-27-22(30)17-8-6-15(23)11-18(17)24/h2-12H,1H3,(H,26,29)(H,27,30)/b25-12+.
What are the key properties of N-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide?
N-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide has a molecular weight of 503.37 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(2-acetamidophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-2,4-dichlorobenzamide is sourced from PubChem (CID 126123731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).