5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide

C26H28BrN3O5S2 — CID 17051179

IUPAC5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3OCC(C)C)cc2)cc1
InChIInChI=1S/C26H28BrN3O5S2/c1-4-34-21-10-6-20(7-11-21)30-37(32,33)22-12-8-19(9-13-22)28-26(36)29-25(31)23-15-18(27)5-14-24(23)35-16-17(2)3/h5-15,17,30H,4,16H2,1-3H3,(H2,28,29,31,36)
InChIKeyYCWQHDJFQXNYBE-UHFFFAOYSA-N
MW606.56 g/mol
LogP5.81
Rot. Bonds10

About 5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide

5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide (PubChem CID 17051179) has the molecular formula C26H28BrN3O5S2 and a molecular weight of 606.56 g/mol. Its IUPAC name is 5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
PubChem CID17051179
Molecular FormulaC26H28BrN3O5S2
Molecular Weight606.56 g/mol
Exact Mass605.07
IUPAC Name5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3OCC(C)C)cc2)cc1
InChIInChI=1S/C26H28BrN3O5S2/c1-4-34-21-10-6-20(7-11-21)30-37(32,33)22-12-8-19(9-13-22)28-26(36)29-25(31)23-15-18(27)5-14-24(23)35-16-17(2)3/h5-15,17,30H,4,16H2,1-3H3,(H2,28,29,31,36)
InChIKeyYCWQHDJFQXNYBE-UHFFFAOYSA-N
XLogP5.81
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.56
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-butoxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17350442
5-bromo-2-ethoxy-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17352919
5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17357443
5-bromo-N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 17160368
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17350957
5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17094436
5-bromo-2-butoxy-N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17350003
5-bromo-2-ethoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17352839
5-bromo-N-[(4-fluorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051101
ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17051120
5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17202795
5-bromo-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17171120

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of 5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide (CID 17051179) is 5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide is CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3OCC(C)C)cc2)cc1.
What is the InChIKey of 5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is YCWQHDJFQXNYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN3O5S2/c1-4-34-21-10-6-20(7-11-21)30-37(32,33)22-12-8-19(9-13-22)28-26(36)29-25(31)23-15-18(27)5-14-24(23)35-16-17(2)3/h5-15,17,30H,4,16H2,1-3H3,(H2,28,29,31,36).
What are the key properties of 5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 606.56 g/mol, XLogP of 5.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17051179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).