2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C18H17BrN4O4S2 — CID 20921610

IUPAC2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccccc3Br)s2)cc1
InChIInChI=1S/C18H17BrN4O4S2/c1-23(11-12-7-9-13(27-2)10-8-12)29(25,26)18-22-21-17(28-18)20-16(24)14-5-3-4-6-15(14)19/h3-10H,11H2,1-2H3,(H,20,21,24)
InChIKeyDIQVBERMZCZBOH-UHFFFAOYSA-N
MW497.40 g/mol
LogP3.38
Rot. Bonds7

About 2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 20921610) has the molecular formula C18H17BrN4O4S2 and a molecular weight of 497.40 g/mol. Its IUPAC name is 2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID20921610
Molecular FormulaC18H17BrN4O4S2
Molecular Weight497.40 g/mol
Exact Mass495.99
IUPAC Name2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccccc3Br)s2)cc1
InChIInChI=1S/C18H17BrN4O4S2/c1-23(11-12-7-9-13(27-2)10-8-12)29(25,26)18-22-21-17(28-18)20-16(24)14-5-3-4-6-15(14)19/h3-10H,11H2,1-2H3,(H,20,21,24)
InChIKeyDIQVBERMZCZBOH-UHFFFAOYSA-N
XLogP3.38
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 22518170
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 20921621
2-fluoro-N-[5-[(4-fluorophenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921588
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 20921616
(2S)-N-[5-[benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-phenoxypropanamide
CID 51460579
4-methoxy-N-[5-[methyl-(2-methylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 22518029
2-bromo-N-[5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805522
N-[5-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 100505726
N-[5-[(3,4-dimethoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 20921620
2-methyl-N-[5-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100525612
N-[5-(diethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 22517567
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2-bromobenzamide
CID 1014272

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 20921610) is 2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccccc3Br)s2)cc1.
What is the InChIKey of 2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is DIQVBERMZCZBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O4S2/c1-23(11-12-7-9-13(27-2)10-8-12)29(25,26)18-22-21-17(28-18)20-16(24)14-5-3-4-6-15(14)19/h3-10H,11H2,1-2H3,(H,20,21,24).
What are the key properties of 2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 497.40 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 20921610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).