2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

C20H20ClFN4O3S3 — CID 100633461

About 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 100633461) has the molecular formula C20H20ClFN4O3S3 and a molecular weight of 515.06 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 100633461
• Molecular Formula: C20H20ClFN4O3S3
• Molecular Weight: 515.06 g/mol
• Exact Mass: 514.04
• IUPAC Name: 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: CC(C)CSc1nnc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)s1
• InChI: InChI=1S/C20H20ClFN4O3S3/c1-13(2)12-30-20-25-24-19(31-20)23-18(27)11-26(14-8-9-17(22)16(21)10-14)32(28,29)15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H,23,24,27)
• InChIKey: VIWGPMXJONGUFR-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.06
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
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 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 100633461) is 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is CC(C)CSc1nnc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)s1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is VIWGPMXJONGUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O3S3/c1-13(2)12-30-20-25-24-19(31-20)23-18(27)11-26(14-8-9-17(22)16(21)10-14)32(28,29)15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H,23,24,27).

What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?

2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 515.06 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 100633461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).