3-[[2-(2-aminophenyl)acetyl]amino]-N-(4-aminosulfanylphenyl)benzamide

C21H20N4O2S — CID 162521609

IUPAC3-[[2-(2-aminophenyl)acetyl]amino]-N-(4-aminosulfanylphenyl)benzamide
SMILESNSc1ccc(NC(=O)c2cccc(NC(=O)Cc3ccccc3N)c2)cc1
InChIInChI=1S/C21H20N4O2S/c22-19-7-2-1-4-14(19)13-20(26)24-17-6-3-5-15(12-17)21(27)25-16-8-10-18(28-23)11-9-16/h1-12H,13,22-23H2,(H,24,26)(H,25,27)
InChIKeyLRIIXGQVGWDAKB-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.67
Rot. Bonds6

About 3-[[2-(2-aminophenyl)acetyl]amino]-N-(4-aminosulfanylphenyl)benzamide

3-[[2-(2-aminophenyl)acetyl]amino]-N-(4-aminosulfanylphenyl)benzamide (PubChem CID 162521609) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 3-[[2-(2-aminophenyl)acetyl]amino]-N-(4-aminosulfanylphenyl)benzamide.

Molecular Properties

Compound Name3-[[2-(2-aminophenyl)acetyl]amino]-N-(4-aminosulfanylphenyl)benzamide
PubChem CID162521609
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name3-[[2-(2-aminophenyl)acetyl]amino]-N-(4-aminosulfanylphenyl)benzamide
SMILESNSc1ccc(NC(=O)c2cccc(NC(=O)Cc3ccccc3N)c2)cc1
InChIInChI=1S/C21H20N4O2S/c22-19-7-2-1-4-14(19)13-20(26)24-17-6-3-5-15(12-17)21(27)25-16-8-10-18(28-23)11-9-16/h1-12H,13,22-23H2,(H,24,26)(H,25,27)
InChIKeyLRIIXGQVGWDAKB-UHFFFAOYSA-N
XLogP3.67
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(2-aminophenyl)acetyl]amino]-N-[4-(cyclohexa-2,4-dien-1-ylcarbamoyl)phenyl]benzamide
CID 166899447
3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide
CID 162520949
N-(4-fluorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]benzamide
CID 26158889
3-[3-(2-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54795446
2-(2-aminophenyl)-N-(3-formylphenyl)acetamide
CID 162521293
2-(2-aminophenyl)-N-(3-ethylphenyl)acetamide
CID 16785552
3-[[2-(2-amino-6-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 169008517
3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 169008501
3-[3-(2-aminophenyl)propanoylamino]benzoic acid
CID 107272917
3-[3-(2-aminophenyl)propanoylamino]-N-propan-2-ylbenzamide
CID 54795481
3-[[2-[2-(aminomethyl)phenyl]acetyl]amino]benzamide
CID 81312309
N-(4-acetamidophenyl)-3-(propanoylamino)benzamide
CID 17309669

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminophenyl)acetyl]amino]-N-(4-aminosulfanylphenyl)benzamide?
The IUPAC name of 3-[[2-(2-aminophenyl)acetyl]amino]-N-(4-aminosulfanylphenyl)benzamide (CID 162521609) is 3-[[2-(2-aminophenyl)acetyl]amino]-N-(4-aminosulfanylphenyl)benzamide.
What is the SMILES notation for 3-[[2-(2-aminophenyl)acetyl]amino]-N-(4-aminosulfanylphenyl)benzamide?
The canonical SMILES for 3-[[2-(2-aminophenyl)acetyl]amino]-N-(4-aminosulfanylphenyl)benzamide is NSc1ccc(NC(=O)c2cccc(NC(=O)Cc3ccccc3N)c2)cc1.
What is the InChIKey of 3-[[2-(2-aminophenyl)acetyl]amino]-N-(4-aminosulfanylphenyl)benzamide?
The InChIKey is LRIIXGQVGWDAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c22-19-7-2-1-4-14(19)13-20(26)24-17-6-3-5-15(12-17)21(27)25-16-8-10-18(28-23)11-9-16/h1-12H,13,22-23H2,(H,24,26)(H,25,27).
What are the key properties of 3-[[2-(2-aminophenyl)acetyl]amino]-N-(4-aminosulfanylphenyl)benzamide?
3-[[2-(2-aminophenyl)acetyl]amino]-N-(4-aminosulfanylphenyl)benzamide has a molecular weight of 392.48 g/mol, XLogP of 3.67, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminophenyl)acetyl]amino]-N-(4-aminosulfanylphenyl)benzamide is sourced from PubChem (CID 162521609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).