1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1,1-dimethylurea

C21H22Cl3N7O5S — CID 19734187

About 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1,1-dimethylurea

1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1,1-dimethylurea (PubChem CID 19734187) has the molecular formula C21H22Cl3N7O5S and a molecular weight of 590.88 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1,1-dimethylurea.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1,1-dimethylurea
• PubChem CID: 19734187
• Molecular Formula: C21H22Cl3N7O5S
• Molecular Weight: 590.88 g/mol
• Exact Mass: 589.05
• IUPAC Name: 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1,1-dimethylurea
• SMILES: CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
• InChI: InChI=1S/C12H12ClN5O4S.C9H10Cl2N2O/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13;1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-6H,1-2H3,(H2,14,15,16,17,18,19);3-5H,1-2H3,(H,12,14)
• InChIKey: HILPJVHQIPJSKB-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 155.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.88
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1,1-dimethylurea?

The IUPAC name of 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1,1-dimethylurea (CID 19734187) is 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1,1-dimethylurea.

What is the SMILES notation for 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1,1-dimethylurea?

The canonical SMILES for 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1,1-dimethylurea is CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1.

What is the InChIKey of 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1,1-dimethylurea?

The InChIKey is HILPJVHQIPJSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O4S.C9H10Cl2N2O/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13;1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-6H,1-2H3,(H2,14,15,16,17,18,19);3-5H,1-2H3,(H,12,14).

What are the key properties of 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1,1-dimethylurea?

1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1,1-dimethylurea has a molecular weight of 590.88 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea;3-(3,4-dichlorophenyl)-1,1-dimethylurea is sourced from PubChem (CID 19734187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).