5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide

C22H28BrN3O4S2 — CID 17353259

IUPAC5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC)cc1
InChIInChI=1S/C22H28BrN3O4S2/c1-4-13-26(14-5-2)32(28,29)18-10-8-17(9-11-18)24-22(31)25-21(27)19-15-16(23)7-12-20(19)30-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H2,24,25,27,31)
InChIKeyNDSWMLVZWDZWFV-UHFFFAOYSA-N
MW542.52 g/mol
LogP4.79
Rot. Bonds10

About 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide

5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide (PubChem CID 17353259) has the molecular formula C22H28BrN3O4S2 and a molecular weight of 542.52 g/mol. Its IUPAC name is 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
PubChem CID17353259
Molecular FormulaC22H28BrN3O4S2
Molecular Weight542.52 g/mol
Exact Mass541.07
IUPAC Name5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC)cc1
InChIInChI=1S/C22H28BrN3O4S2/c1-4-13-26(14-5-2)32(28,29)18-10-8-17(9-11-18)24-22(31)25-21(27)19-15-16(23)7-12-20(19)30-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H2,24,25,27,31)
InChIKeyNDSWMLVZWDZWFV-UHFFFAOYSA-N
XLogP4.79
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 54.79
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-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17094531
5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352047
5-bromo-2-ethoxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17353131
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-ethoxybenzamide
CID 17353124
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 17352062
5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17160368
5-bromo-N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051979
5-bromo-N-[4-(dipropylsulfamoyl)phenyl]-2-hexoxybenzamide
CID 17343418
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355986
5-bromo-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17231561
5-bromo-N-[4-(dipropylsulfamoyl)phenyl]-2-(3-methylbutoxy)benzamide
CID 17350783
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-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide?
The IUPAC name of 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide (CID 17353259) is 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide?
The canonical SMILES for 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide is CCCN(CCC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCC)cc1.
What is the InChIKey of 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide?
The InChIKey is NDSWMLVZWDZWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O4S2/c1-4-13-26(14-5-2)32(28,29)18-10-8-17(9-11-18)24-22(31)25-21(27)19-15-16(23)7-12-20(19)30-6-3/h7-12,15H,4-6,13-14H2,1-3H3,(H2,24,25,27,31).
What are the key properties of 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide?
5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide has a molecular weight of 542.52 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide is sourced from PubChem (CID 17353259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).