3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide

C28H26N4O2S — CID 162520949

IUPAC3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide
SMILESCc1cccc(CC(=O)Nc2cccc(C(=O)Nc3ccc(SNc4ccccc4)cc3)c2)c1N
InChIInChI=1S/C28H26N4O2S/c1-19-7-5-8-20(27(19)29)18-26(33)30-24-12-6-9-21(17-24)28(34)31-22-13-15-25(16-14-22)35-32-23-10-3-2-4-11-23/h2-17,32H,18,29H2,1H3,(H,30,33)(H,31,34)
InChIKeyLVYFDTNDHPOUPU-UHFFFAOYSA-N
MW482.61 g/mol
LogP6.13
Rot. Bonds8

About 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide

3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide (PubChem CID 162520949) has the molecular formula C28H26N4O2S and a molecular weight of 482.61 g/mol. Its IUPAC name is 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide.

Molecular Properties

Compound Name3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide
PubChem CID162520949
Molecular FormulaC28H26N4O2S
Molecular Weight482.61 g/mol
Exact Mass482.18
IUPAC Name3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide
SMILESCc1cccc(CC(=O)Nc2cccc(C(=O)Nc3ccc(SNc4ccccc4)cc3)c2)c1N
InChIInChI=1S/C28H26N4O2S/c1-19-7-5-8-20(27(19)29)18-26(33)30-24-12-6-9-21(17-24)28(34)31-22-13-15-25(16-14-22)35-32-23-10-3-2-4-11-23/h2-17,32H,18,29H2,1H3,(H,30,33)(H,31,34)
InChIKeyLVYFDTNDHPOUPU-UHFFFAOYSA-N
XLogP6.13
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 56.13
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-amino-3-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 169008501
3-[[2-(2-aminophenyl)acetyl]amino]-N-(4-aminosulfanylphenyl)benzamide
CID 162521609
3-[[2-(2-amino-6-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 169008517
N-(4-fluorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]benzamide
CID 26158889
3-methyl-N-[4-[(2-phenylacetyl)amino]phenyl]benzamide
CID 5343922
N-(3-methyl-2-pyridinyl)-3-(phenylsulfanylamino)benzamide
CID 170977094
3-N-(3-acetylphenyl)-1-N-[(2-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054257
N-methyl-3-[(2-naphthalen-1-ylacetyl)amino]benzamide
CID 10914143
3-methyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19630153
2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]benzoic acid
CID 56763571
N-(3-bromophenyl)-2-(2-methylphenyl)acetamide
CID 24705879
N-(4-acetamidophenyl)-3-(propanoylamino)benzamide
CID 17309669

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide?
The IUPAC name of 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide (CID 162520949) is 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide.
What is the SMILES notation for 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide?
The canonical SMILES for 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide is Cc1cccc(CC(=O)Nc2cccc(C(=O)Nc3ccc(SNc4ccccc4)cc3)c2)c1N.
What is the InChIKey of 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide?
The InChIKey is LVYFDTNDHPOUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S/c1-19-7-5-8-20(27(19)29)18-26(33)30-24-12-6-9-21(17-24)28(34)31-22-13-15-25(16-14-22)35-32-23-10-3-2-4-11-23/h2-17,32H,18,29H2,1H3,(H,30,33)(H,31,34).
What are the key properties of 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide?
3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide has a molecular weight of 482.61 g/mol, XLogP of 6.13, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide is sourced from PubChem (CID 162520949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).