5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

C24H24BrN3O6S2 — CID 17357443

IUPAC5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H24BrN3O6S2/c1-32-13-14-34-22-12-3-16(25)15-21(22)23(29)27-24(35)26-17-6-10-20(11-7-17)36(30,31)28-18-4-8-19(33-2)9-5-18/h3-12,15,28H,13-14H2,1-2H3,(H2,26,27,29,35)
InChIKeyMTWAQQZWHREGOB-UHFFFAOYSA-N
MW594.51 g/mol
LogP4.41
Rot. Bonds10

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

5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 17357443) has the molecular formula C24H24BrN3O6S2 and a molecular weight of 594.51 g/mol. Its IUPAC name is 5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID17357443
Molecular FormulaC24H24BrN3O6S2
Molecular Weight594.51 g/mol
Exact Mass593.03
IUPAC Name5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCOCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C24H24BrN3O6S2/c1-32-13-14-34-22-12-3-16(25)15-21(22)23(29)27-24(35)26-17-6-10-20(11-7-17)36(30,31)28-18-4-8-19(33-2)9-5-18/h3-12,15,28H,13-14H2,1-2H3,(H2,26,27,29,35)
InChIKeyMTWAQQZWHREGOB-UHFFFAOYSA-N
XLogP4.41
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.51
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-methoxy-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17094436
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357546
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-2-ethoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17352839
5-bromo-2-hexoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17343317
5-bromo-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051179
5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
CID 17351953
5-bromo-2-methoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17094200
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350436
5-bromo-2-(2-methoxyethoxy)-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17357499

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 17357443) is 5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is COCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of 5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is MTWAQQZWHREGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O6S2/c1-32-13-14-34-22-12-3-16(25)15-21(22)23(29)27-24(35)26-17-6-10-20(11-7-17)36(30,31)28-18-4-8-19(33-2)9-5-18/h3-12,15,28H,13-14H2,1-2H3,(H2,26,27,29,35).
What are the key properties of 5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 594.51 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17357443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).