2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

C25H27N3O5S2 — CID 17123024

IUPAC2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C25H27N3O5S2/c1-3-32-17-18-33-23-12-8-7-11-22(23)24(29)27-25(34)26-19-13-15-21(16-14-19)35(30,31)28(2)20-9-5-4-6-10-20/h4-16H,3,17-18H2,1-2H3,(H2,26,27,29,34)
InChIKeyUBRGGJIINQGXOA-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.05
Rot. Bonds10

About 2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 17123024) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID17123024
Molecular FormulaC25H27N3O5S2
Molecular Weight513.64 g/mol
Exact Mass513.14
IUPAC Name2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCCOCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1
InChIInChI=1S/C25H27N3O5S2/c1-3-32-17-18-33-23-12-8-7-11-22(23)24(29)27-25(34)26-19-13-15-21(16-14-19)35(30,31)28(2)20-9-5-4-6-10-20/h4-16H,3,17-18H2,1-2H3,(H2,26,27,29,34)
InChIKeyUBRGGJIINQGXOA-UHFFFAOYSA-N
XLogP4.05
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxyethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17122956
N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954540
2-(2-ethoxyethoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123092
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355986
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942610
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628447
2-(2-ethoxyethoxy)-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 17122993
2-ethoxy-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17130749
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628345
2-(2-ethoxyethoxy)-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783045
N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4945772
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954653

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 17123024) is 2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is CCOCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1.
What is the InChIKey of 2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is UBRGGJIINQGXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-3-32-17-18-33-23-12-8-7-11-22(23)24(29)27-25(34)26-19-13-15-21(16-14-19)35(30,31)28(2)20-9-5-4-6-10-20/h4-16H,3,17-18H2,1-2H3,(H2,26,27,29,34).
What are the key properties of 2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 513.64 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17123024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).