5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

C24H24BrN3O4S2 — CID 17353131

IUPAC5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1
InChIInChI=1S/C24H24BrN3O4S2/c1-3-28(19-8-6-5-7-9-19)34(30,31)20-13-11-18(12-14-20)26-24(33)27-23(29)21-16-17(25)10-15-22(21)32-4-2/h5-16H,3-4H2,1-2H3,(H2,26,27,29,33)
InChIKeyQADQZGZCTYHPQI-UHFFFAOYSA-N
MW562.51 g/mol
LogP5.19
Rot. Bonds8

About 5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 17353131) has the molecular formula C24H24BrN3O4S2 and a molecular weight of 562.51 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID17353131
Molecular FormulaC24H24BrN3O4S2
Molecular Weight562.51 g/mol
Exact Mass561.04
IUPAC Name5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1
InChIInChI=1S/C24H24BrN3O4S2/c1-3-28(19-8-6-5-7-9-19)34(30,31)20-13-11-18(12-14-20)26-24(33)27-23(29)21-16-17(25)10-15-22(21)32-4-2/h5-16H,3-4H2,1-2H3,(H2,26,27,29,33)
InChIKeyQADQZGZCTYHPQI-UHFFFAOYSA-N
XLogP5.19
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350954
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-ethoxybenzamide
CID 17353124
5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17353259
5-bromo-2-butoxy-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]benzamide
CID 17349929
N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4945772
N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954540
5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17353135
5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352047
5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17160368
5-bromo-2-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17353316
5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17231561
5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051979

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 17353131) is 5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1.
What is the InChIKey of 5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is QADQZGZCTYHPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O4S2/c1-3-28(19-8-6-5-7-9-19)34(30,31)20-13-11-18(12-14-20)26-24(33)27-23(29)21-16-17(25)10-15-22(21)32-4-2/h5-16H,3-4H2,1-2H3,(H2,26,27,29,33).
What are the key properties of 5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 562.51 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17353131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).