1-[4-(4-chloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea

C21H23ClN8O3S — CID 155532587

About 1-[4-(4-chloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea

1-[4-(4-chloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155532587) has the molecular formula C21H23ClN8O3S and a molecular weight of 502.99 g/mol. Its IUPAC name is 1-[4-(4-chloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-(4-chloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
• PubChem CID: 155532587
• Molecular Formula: C21H23ClN8O3S
• Molecular Weight: 502.99 g/mol
• Exact Mass: 502.13
• IUPAC Name: 1-[4-(4-chloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
• SMILES: NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCCCC3)n2)cc1
• InChI: InChI=1S/C21H23ClN8O3S/c22-14-4-6-15(7-5-14)24-18-26-19(28-20(27-18)30-12-2-1-3-13-30)29-21(31)25-16-8-10-17(11-9-16)34(23,32)33/h4-11H,1-3,12-13H2,(H2,23,32,33)(H3,24,25,26,27,28,29,31)
• InChIKey: GGEMIQJMFZZJDN-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 155.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.99
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?

The IUPAC name of 1-[4-(4-chloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (CID 155532587) is 1-[4-(4-chloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.

What is the SMILES notation for 1-[4-(4-chloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?

The canonical SMILES for 1-[4-(4-chloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCCCC3)n2)cc1.

What is the InChIKey of 1-[4-(4-chloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?

The InChIKey is GGEMIQJMFZZJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8O3S/c22-14-4-6-15(7-5-14)24-18-26-19(28-20(27-18)30-12-2-1-3-13-30)29-21(31)25-16-8-10-17(11-9-16)34(23,32)33/h4-11H,1-3,12-13H2,(H2,23,32,33)(H3,24,25,26,27,28,29,31).

What are the key properties of 1-[4-(4-chloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea?

1-[4-(4-chloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 502.99 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chloroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155532587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).