1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

C56H64Cl4N20O20S4 — CID 173067641

About 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea

1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea (PubChem CID 173067641) has the molecular formula C56H64Cl4N20O20S4 and a molecular weight of 1607.33 g/mol. Its IUPAC name is 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea.

Molecular Properties

• Compound Name: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
• PubChem CID: 173067641
• Molecular Formula: C56H64Cl4N20O20S4
• Molecular Weight: 1607.33 g/mol
• Exact Mass: 1604.22
• IUPAC Name: 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
• SMILES: COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1
• InChI: InChI=1S/4C14H16ClN5O5S/c4*1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h4*3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)
• InChIKey: NMGPRLRBKLOBKH-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 529.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1607.33
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?

The IUPAC name of 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea (CID 173067641) is 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea.

What is the SMILES notation for 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?

The canonical SMILES for 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea is COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1.COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1.

What is the InChIKey of 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?

The InChIKey is NMGPRLRBKLOBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H16ClN5O5S/c4*1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h4*3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21).

What are the key properties of 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea?

1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea has a molecular weight of 1607.33 g/mol, XLogP of 5.27, 28 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chloroethoxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea is sourced from PubChem (CID 173067641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).