5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide

C22H20BrN3O4S2 — CID 17046599

IUPAC5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)cc1
InChIInChI=1S/C22H20BrN3O4S2/c23-16-6-11-20(30-13-12-15-4-2-1-3-5-15)19(14-16)21(27)26-22(31)25-17-7-9-18(10-8-17)32(24,28)29/h1-11,14H,12-13H2,(H2,24,28,29)(H2,25,26,27,31)
InChIKeyGSLYBZDYLQSQIJ-UHFFFAOYSA-N
MW534.46 g/mol
LogP3.84
Rot. Bonds7

About 5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide

5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide (PubChem CID 17046599) has the molecular formula C22H20BrN3O4S2 and a molecular weight of 534.46 g/mol. Its IUPAC name is 5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
PubChem CID17046599
Molecular FormulaC22H20BrN3O4S2
Molecular Weight534.46 g/mol
Exact Mass533.01
IUPAC Name5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)cc1
InChIInChI=1S/C22H20BrN3O4S2/c23-16-6-11-20(30-13-12-15-4-2-1-3-5-15)19(14-16)21(27)26-22(31)25-17-7-9-18(10-8-17)32(24,28)29/h1-11,14H,12-13H2,(H2,24,28,29)(H2,25,26,27,31)
InChIKeyGSLYBZDYLQSQIJ-UHFFFAOYSA-N
XLogP3.84
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.46
LogP ≤ 53.84
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-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046767
5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046578
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046688
5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 28642968
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17251817
5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 54780973
N-[(3-acetamidophenyl)carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17190001
5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17353135
5-bromo-2-(2-phenylethoxy)-N-[[2-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17131629
3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17134594
5-bromo-2-butoxy-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142365
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide (CID 17046599) is 5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide is NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCc2ccccc2)cc1.
What is the InChIKey of 5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
The InChIKey is GSLYBZDYLQSQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O4S2/c23-16-6-11-20(30-13-12-15-4-2-1-3-5-15)19(14-16)21(27)26-22(31)25-17-7-9-18(10-8-17)32(24,28)29/h1-11,14H,12-13H2,(H2,24,28,29)(H2,25,26,27,31).
What are the key properties of 5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide?
5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide has a molecular weight of 534.46 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17046599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).