3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C21H24N4O3S3 — CID 100710886

About 3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 100710886) has the molecular formula C21H24N4O3S3 and a molecular weight of 476.65 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
• PubChem CID: 100710886
• Molecular Formula: C21H24N4O3S3
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.10
• IUPAC Name: 3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
• SMILES: Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SC(C)C)s3)ccc2C)cc1C
• InChI: InChI=1S/C21H24N4O3S3/c1-12(2)29-21-24-23-20(30-21)22-19(26)16-8-6-14(4)18(11-16)31(27,28)25-17-9-7-13(3)15(5)10-17/h6-12,25H,1-5H3,(H,22,23,26)
• InChIKey: DVEMOVXOTFUMIW-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?

The IUPAC name of 3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 100710886) is 3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

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

The canonical SMILES for 3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3nnc(SC(C)C)s3)ccc2C)cc1C.

What is the InChIKey of 3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?

The InChIKey is DVEMOVXOTFUMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S3/c1-12(2)29-21-24-23-20(30-21)22-19(26)16-8-6-14(4)18(11-16)31(27,28)25-17-9-7-13(3)15(5)10-17/h6-12,25H,1-5H3,(H,22,23,26).

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

3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 476.65 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 100710886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).