5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide

C25H26BrN3O5S2 — CID 17357546

IUPAC5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C25H26BrN3O5S2/c1-16-12-17(2)14-20(13-16)29-36(31,32)21-7-5-19(6-8-21)27-25(35)28-24(30)22-15-18(26)4-9-23(22)34-11-10-33-3/h4-9,12-15,29H,10-11H2,1-3H3,(H2,27,28,30,35)
InChIKeyACBWUIBYFPNENW-UHFFFAOYSA-N
MW592.54 g/mol
LogP5.02
Rot. Bonds9

About 5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide

5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide (PubChem CID 17357546) has the molecular formula C25H26BrN3O5S2 and a molecular weight of 592.54 g/mol. Its IUPAC name is 5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
PubChem CID17357546
Molecular FormulaC25H26BrN3O5S2
Molecular Weight592.54 g/mol
Exact Mass591.05
IUPAC Name5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C25H26BrN3O5S2/c1-16-12-17(2)14-20(13-16)29-36(31,32)21-7-5-19(6-8-21)27-25(35)28-24(30)22-15-18(26)4-9-23(22)34-11-10-33-3/h4-9,12-15,29H,10-11H2,1-3H3,(H2,27,28,30,35)
InChIKeyACBWUIBYFPNENW-UHFFFAOYSA-N
XLogP5.02
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.54
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17357443
5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17357499
5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
CID 17351953
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 89089617
5-bromo-2-butoxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17350442
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17350957
5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046578
5-bromo-N-[(4-hydroxyphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357450
5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17094436
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350436
5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
CID 54783300
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide (CID 17357546) is 5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide is COCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1.
What is the InChIKey of 5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
The InChIKey is ACBWUIBYFPNENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O5S2/c1-16-12-17(2)14-20(13-16)29-36(31,32)21-7-5-19(6-8-21)27-25(35)28-24(30)22-15-18(26)4-9-23(22)34-11-10-33-3/h4-9,12-15,29H,10-11H2,1-3H3,(H2,27,28,30,35).
What are the key properties of 5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide?
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide has a molecular weight of 592.54 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17357546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).