2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C19H19N5O5S3 — CID 100523622

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 100523622) has the molecular formula C19H19N5O5S3 and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 100523622
• Molecular Formula: C19H19N5O5S3
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.05
• IUPAC Name: 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: CC(C)Sc1nnc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)s1
• InChI: InChI=1S/C19H19N5O5S3/c1-13(2)30-19-22-21-18(31-19)20-17(25)12-23(14-7-6-8-15(11-14)24(26)27)32(28,29)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3,(H,20,21,25)
• InChIKey: ZSAYBPVWFVBBDN-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 135.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 100523622) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CC(C)Sc1nnc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccccc2)s1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is ZSAYBPVWFVBBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5S3/c1-13(2)30-19-22-21-18(31-19)20-17(25)12-23(14-7-6-8-15(11-14)24(26)27)32(28,29)16-9-4-3-5-10-16/h3-11,13H,12H2,1-2H3,(H,20,21,25).

What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 493.59 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 100523622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).