N-[5-[[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

C20H21N5O5S3 — CID 100703343

About N-[5-[[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide

N-[5-[[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 100703343) has the molecular formula C20H21N5O5S3 and a molecular weight of 507.62 g/mol. Its IUPAC name is N-[5-[[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-[[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
• PubChem CID: 100703343
• Molecular Formula: C20H21N5O5S3
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.07
• IUPAC Name: N-[5-[[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)s2)c1
• InChI: InChI=1S/C20H21N5O5S3/c1-13-5-4-6-15(11-13)18(26)21-19-22-23-20(31-19)33(29,30)25-10-9-14-12-16(7-8-17(14)25)32(27,28)24(2)3/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,26)
• InChIKey: HCIKXTIQCOKDHH-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 129.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
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-[[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?

The IUPAC name of N-[5-[[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 100703343) is N-[5-[[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

What is the SMILES notation for N-[5-[[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?

The canonical SMILES for N-[5-[[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)s2)c1.

What is the InChIKey of N-[5-[[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?

The InChIKey is HCIKXTIQCOKDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S3/c1-13-5-4-6-15(11-13)18(26)21-19-22-23-20(31-19)33(29,30)25-10-9-14-12-16(7-8-17(14)25)32(27,28)24(2)3/h4-8,11-12H,9-10H2,1-3H3,(H,21,22,26).

What are the key properties of N-[5-[[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?

N-[5-[[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide has a molecular weight of 507.62 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-(dimethylsulfamoyl)-2,3-dihydroindol-1-yl]sulfonyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 100703343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).