N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide

C19H17F2N5O4S3 — CID 40833626

About N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide

N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide (PubChem CID 40833626) has the molecular formula C19H17F2N5O4S3 and a molecular weight of 513.57 g/mol. Its IUPAC name is N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide
• PubChem CID: 40833626
• Molecular Formula: C19H17F2N5O4S3
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.04
• IUPAC Name: N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide
• SMILES: CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3F)s2)cc1
• InChI: InChI=1S/C19H17F2N5O4S3/c1-26(2)33(29,30)13-6-3-11(4-7-13)17(28)23-18-24-25-19(32-18)31-10-16(27)22-15-8-5-12(20)9-14(15)21/h3-9H,10H2,1-2H3,(H,22,27)(H,23,24,28)
• InChIKey: UMACRWCDEBXVDZ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide?

The IUPAC name of N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide (CID 40833626) is N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide.

What is the SMILES notation for N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide?

The canonical SMILES for N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)cc3F)s2)cc1.

What is the InChIKey of N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide?

The InChIKey is UMACRWCDEBXVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O4S3/c1-26(2)33(29,30)13-6-3-11(4-7-13)17(28)23-18-24-25-19(32-18)31-10-16(27)22-15-8-5-12(20)9-14(15)21/h3-9H,10H2,1-2H3,(H,22,27)(H,23,24,28).

What are the key properties of N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide?

N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide has a molecular weight of 513.57 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 40833626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).