3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide

C22H20BrN3O5S2 — CID 118357440

IUPAC3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(O)c(Br)c3)cc2)cc1
InChIInChI=1S/C22H20BrN3O5S2/c1-2-31-17-8-4-16(5-9-17)26-33(29,30)18-10-6-15(7-11-18)24-22(32)25-21(28)14-3-12-20(27)19(23)13-14/h3-13,26-27H,2H2,1H3,(H2,24,25,28,32)
InChIKeyALELANAEUHJSMV-UHFFFAOYSA-N
MW550.46 g/mol
LogP4.48
Rot. Bonds7

About 3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide

3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide (PubChem CID 118357440) has the molecular formula C22H20BrN3O5S2 and a molecular weight of 550.46 g/mol. Its IUPAC name is 3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide
PubChem CID118357440
Molecular FormulaC22H20BrN3O5S2
Molecular Weight550.46 g/mol
Exact Mass549.00
IUPAC Name3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(O)c(Br)c3)cc2)cc1
InChIInChI=1S/C22H20BrN3O5S2/c1-2-31-17-8-4-16(5-9-17)26-33(29,30)18-10-6-15(7-11-18)24-22(32)25-21(28)14-3-12-20(27)19(23)13-14/h3-13,26-27H,2H2,1H3,(H2,24,25,28,32)
InChIKeyALELANAEUHJSMV-UHFFFAOYSA-N
XLogP4.48
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.46
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353780
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4934033
4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17141560
3-bromo-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17342947
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide
CID 17074012
3-bromo-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339575
5-bromo-2-butoxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17350442
3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074018
5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051179
3-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 3376202
4-[(4-ethoxybenzoyl)carbamothioylamino]-N-hydroxybenzamide
CID 172645991
4-ethoxy-N-[(4-hydroxyphenyl)carbamothioyl]benzamide
CID 4948819

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide?
The IUPAC name of 3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide (CID 118357440) is 3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide.
What is the SMILES notation for 3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide?
The canonical SMILES for 3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide is CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(O)c(Br)c3)cc2)cc1.
What is the InChIKey of 3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide?
The InChIKey is ALELANAEUHJSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O5S2/c1-2-31-17-8-4-16(5-9-17)26-33(29,30)18-10-6-15(7-11-18)24-22(32)25-21(28)14-3-12-20(27)19(23)13-14/h3-13,26-27H,2H2,1H3,(H2,24,25,28,32).
What are the key properties of 3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide?
3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide has a molecular weight of 550.46 g/mol, XLogP of 4.48, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hydroxybenzamide is sourced from PubChem (CID 118357440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).