N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C19H21N5O6S3 — CID 100625843

About N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100625843) has the molecular formula C19H21N5O6S3 and a molecular weight of 511.61 g/mol. Its IUPAC name is N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 100625843
• Molecular Formula: C19H21N5O6S3
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.07
• IUPAC Name: N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
• InChI: InChI=1S/C19H21N5O6S3/c1-12(2)23-32(26,27)14-9-10-16(30-3)15(11-14)24-33(28,29)19-22-21-18(31-19)20-17(25)13-7-5-4-6-8-13/h4-12,23-24H,1-3H3,(H,20,21,25)
• InChIKey: FBUUQHWIBSRIDH-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 156.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100625843) is N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(S(=O)(=O)NC(C)C)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1.

What is the InChIKey of N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is FBUUQHWIBSRIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6S3/c1-12(2)23-32(26,27)14-9-10-16(30-3)15(11-14)24-33(28,29)19-22-21-18(31-19)20-17(25)13-7-5-4-6-8-13/h4-12,23-24H,1-3H3,(H,20,21,25).

What are the key properties of N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?

N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 511.61 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100625843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).