5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

C30H28BrN3O4S2 — CID 17046578

IUPAC5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3OCCc3ccccc3)cc2)cc1C
InChIInChI=1S/C30H28BrN3O4S2/c1-20-8-10-25(18-21(20)2)34-40(36,37)26-13-11-24(12-14-26)32-30(39)33-29(35)27-19-23(31)9-15-28(27)38-17-16-22-6-4-3-5-7-22/h3-15,18-19,34H,16-17H2,1-2H3,(H2,32,33,35,39)
InChIKeyHATKXNQFXFZJSB-UHFFFAOYSA-N
MW638.61 g/mol
LogP6.62
Rot. Bonds9

About 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 17046578) has the molecular formula C30H28BrN3O4S2 and a molecular weight of 638.61 g/mol. Its IUPAC name is 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID17046578
Molecular FormulaC30H28BrN3O4S2
Molecular Weight638.61 g/mol
Exact Mass637.07
IUPAC Name5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3OCCc3ccccc3)cc2)cc1C
InChIInChI=1S/C30H28BrN3O4S2/c1-20-8-10-25(18-21(20)2)34-40(36,37)26-13-11-24(12-14-26)32-30(39)33-29(35)27-19-23(31)9-15-28(27)38-17-16-22-6-4-3-5-7-22/h3-15,18-19,34H,16-17H2,1-2H3,(H2,32,33,35,39)
InChIKeyHATKXNQFXFZJSB-UHFFFAOYSA-N
XLogP6.62
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.61
LogP ≤ 56.62
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-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
CID 17351953
5-bromo-2-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17046599
5-bromo-N-[[4-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17251817
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357546
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-2-(2-phenylethoxy)benzamide
CID 19628059
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17350957
5-bromo-2-ethoxy-N-[[4-(2-phenylethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17353135
5-bromo-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 28642968
5-bromo-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046767
5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17357443
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046688
5-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 54780973

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 17046578) is 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3OCCc3ccccc3)cc2)cc1C.
What is the InChIKey of 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is HATKXNQFXFZJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrN3O4S2/c1-20-8-10-25(18-21(20)2)34-40(36,37)26-13-11-24(12-14-26)32-30(39)33-29(35)27-19-23(31)9-15-28(27)38-17-16-22-6-4-3-5-7-22/h3-15,18-19,34H,16-17H2,1-2H3,(H2,32,33,35,39).
What are the key properties of 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 638.61 g/mol, XLogP of 6.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17046578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).