4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

C21H24N8O4S3 — CID 174831503

About 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 174831503) has the molecular formula C21H24N8O4S3 and a molecular weight of 548.68 g/mol. Its IUPAC name is 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
• PubChem CID: 174831503
• Molecular Formula: C21H24N8O4S3
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.11
• IUPAC Name: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
• SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1.Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
• InChI: InChI=1S/C12H14N4O2S.C9H10N4O2S2/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h3-7H,13H2,1-2H3,(H,14,15,16);2-5H,10H2,1H3,(H,12,13)
• InChIKey: HYMXODPNBLSRFD-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 195.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 174831503) is 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1.Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1.

What is the InChIKey of 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The InChIKey is HYMXODPNBLSRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S.C9H10N4O2S2/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11;1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h3-7H,13H2,1-2H3,(H,14,15,16);2-5H,10H2,1H3,(H,12,13).

What are the key properties of 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?

4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 548.68 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 174831503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).