N-(2-methoxyethyl)-2-[[4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]benzamide

C25H27N3O5S2 — CID 28591540

IUPACN-(2-methoxyethyl)-2-[[4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]benzamide
SMILESCOCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C25H27N3O5S2/c1-28(35(31,32)21-14-12-20(34-3)13-15-21)19-10-8-18(9-11-19)24(29)27-23-7-5-4-6-22(23)25(30)26-16-17-33-2/h4-15H,16-17H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyRUWFESUYIGBNLH-UHFFFAOYSA-N
MW513.64 g/mol
LogP3.86
Rot. Bonds10

About N-(2-methoxyethyl)-2-[[4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]benzamide

N-(2-methoxyethyl)-2-[[4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]benzamide (PubChem CID 28591540) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[[4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]benzamide
PubChem CID28591540
Molecular FormulaC25H27N3O5S2
Molecular Weight513.64 g/mol
Exact Mass513.14
IUPAC NameN-(2-methoxyethyl)-2-[[4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]benzamide
SMILESCOCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C25H27N3O5S2/c1-28(35(31,32)21-14-12-20(34-3)13-15-21)19-10-8-18(9-11-19)24(29)27-23-7-5-4-6-22(23)25(30)26-16-17-33-2/h4-15H,16-17H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyRUWFESUYIGBNLH-UHFFFAOYSA-N
XLogP3.86
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-2-[[4-[(4-methoxyphenyl)sulfonyl-methylamino]benzoyl]amino]benzamide
CID 2225095
2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide
CID 43882811
2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]-N-(2-methylpropyl)benzamide
CID 1317789
2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-N-prop-2-enylbenzamide
CID 55413423
2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid
CID 1339367
2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]-N-butan-2-ylbenzamide
CID 2943385
N-(2-acetylphenyl)-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 26067652
N-butan-2-yl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]benzamide
CID 2947855
2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzamide
CID 17201011
2-[(4-acetamidobenzoyl)amino]-N-(2-methoxyethyl)benzamide
CID 34762470
2-[[2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 30271390
2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 1302890

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[[4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]benzamide?
The IUPAC name of N-(2-methoxyethyl)-2-[[4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]benzamide (CID 28591540) is N-(2-methoxyethyl)-2-[[4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[[4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]benzamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[[4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]benzamide is COCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of N-(2-methoxyethyl)-2-[[4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]benzamide?
The InChIKey is RUWFESUYIGBNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-28(35(31,32)21-14-12-20(34-3)13-15-21)19-10-8-18(9-11-19)24(29)27-23-7-5-4-6-22(23)25(30)26-16-17-33-2/h4-15H,16-17H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of N-(2-methoxyethyl)-2-[[4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]benzamide?
N-(2-methoxyethyl)-2-[[4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]benzamide has a molecular weight of 513.64 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[[4-[methyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]benzamide is sourced from PubChem (CID 28591540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).