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

C20H21ClN8O4S — CID 155548272

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

1-[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155548272) has the molecular formula C20H21ClN8O4S and a molecular weight of 504.96 g/mol. Its IUPAC name is 1-[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
• PubChem CID: 155548272
• Molecular Formula: C20H21ClN8O4S
• Molecular Weight: 504.96 g/mol
• Exact Mass: 504.11
• IUPAC Name: 1-[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea
• SMILES: NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1
• InChI: InChI=1S/C20H21ClN8O4S/c21-13-1-3-14(4-2-13)23-17-25-18(27-19(26-17)29-9-11-33-12-10-29)28-20(30)24-15-5-7-16(8-6-15)34(22,31)32/h1-8H,9-12H2,(H2,22,31,32)(H3,23,24,25,26,27,28,30)
• InChIKey: PKDJLTCAEOAICS-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 164.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.96
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea (CID 155548272) is 1-[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea.

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

The canonical SMILES for 1-[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1.

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

The InChIKey is PKDJLTCAEOAICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8O4S/c21-13-1-3-14(4-2-13)23-17-25-18(27-19(26-17)29-9-11-33-12-10-29)28-20(30)24-15-5-7-16(8-6-15)34(22,31)32/h1-8H,9-12H2,(H2,22,31,32)(H3,23,24,25,26,27,28,30).

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

1-[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 504.96 g/mol, XLogP of 2.40, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155548272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).