2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide

C22H26N4O3S2 — CID 30754773

About 2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide

2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 30754773) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
• PubChem CID: 30754773
• Molecular Formula: C22H26N4O3S2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.14
• IUPAC Name: 2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
• SMILES: CCC(CC)c1nnc(NC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)s1
• InChI: InChI=1S/C22H26N4O3S2/c1-5-16(6-2)21-24-25-22(30-21)23-20(27)19-13-18(11-10-15(19)4)31(28,29)26-17-9-7-8-14(3)12-17/h7-13,16,26H,5-6H2,1-4H3,(H,23,25,27)
• InChIKey: MDEHDNWSSPFNQH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 101.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide?

The IUPAC name of 2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 30754773) is 2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide.

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

The canonical SMILES for 2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide is CCC(CC)c1nnc(NC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)s1.

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

The InChIKey is MDEHDNWSSPFNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-5-16(6-2)21-24-25-22(30-21)23-20(27)19-13-18(11-10-15(19)4)31(28,29)26-17-9-7-8-14(3)12-17/h7-13,16,26H,5-6H2,1-4H3,(H,23,25,27).

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

2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 458.61 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 30754773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).