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

C24H24BrN3O4S2 — CID 17353135

IUPAC5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C24H24BrN3O4S2/c1-2-32-22-13-8-18(25)16-21(22)23(29)28-24(33)27-19-9-11-20(12-10-19)34(30,31)26-15-14-17-6-4-3-5-7-17/h3-13,16,26H,2,14-15H2,1H3,(H2,27,28,29,33)
InChIKeyGGYAUNMTSZYOQM-UHFFFAOYSA-N
MW562.51 g/mol
LogP4.50
Rot. Bonds9

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

5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17353135) has the molecular formula C24H24BrN3O4S2 and a molecular weight of 562.51 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17353135
Molecular FormulaC24H24BrN3O4S2
Molecular Weight562.51 g/mol
Exact Mass561.04
IUPAC Name5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C24H24BrN3O4S2/c1-2-32-22-13-8-18(25)16-21(22)23(29)28-24(33)27-19-9-11-20(12-10-19)34(30,31)26-15-14-17-6-4-3-5-7-17/h3-13,16,26H,2,14-15H2,1H3,(H2,27,28,29,33)
InChIKeyGGYAUNMTSZYOQM-UHFFFAOYSA-N
XLogP4.50
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.51
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-butoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 17349933
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-ethoxybenzamide
CID 17353124
5-bromo-2-hexoxy-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 17343328
5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046578
5-bromo-2-ethoxy-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17171112
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-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17046599
5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17353131
2-fluoro-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4950344
5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17353259
5-bromo-2-butoxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17350442

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 17353135) is 5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide is CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is GGYAUNMTSZYOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O4S2/c1-2-32-22-13-8-18(25)16-21(22)23(29)28-24(33)27-19-9-11-20(12-10-19)34(30,31)26-15-14-17-6-4-3-5-7-17/h3-13,16,26H,2,14-15H2,1H3,(H2,27,28,29,33).
What are the key properties of 5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide?
5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 562.51 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17353135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).