methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate

C20H22Cl2N2O7S — CID 142657581

About methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate

methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate (PubChem CID 142657581) has the molecular formula C20H22Cl2N2O7S and a molecular weight of 505.38 g/mol. Its IUPAC name is methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate
• PubChem CID: 142657581
• Molecular Formula: C20H22Cl2N2O7S
• Molecular Weight: 505.38 g/mol
• Exact Mass: 504.05
• IUPAC Name: methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate
• SMILES: CCCCNS(=O)(=O)c1cc(Oc2c(Cl)cc(NC(=O)CC(=O)OC)cc2Cl)ccc1O
• InChI: InChI=1S/C20H22Cl2N2O7S/c1-3-4-7-23-32(28,29)17-10-13(5-6-16(17)25)31-20-14(21)8-12(9-15(20)22)24-18(26)11-19(27)30-2/h5-6,8-10,23,25H,3-4,7,11H2,1-2H3,(H,24,26)
• InChIKey: NMUXEWQRJOGAJU-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.38
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate?

The IUPAC name of methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate (CID 142657581) is methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate.

What is the SMILES notation for methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate?

The canonical SMILES for methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate is CCCCNS(=O)(=O)c1cc(Oc2c(Cl)cc(NC(=O)CC(=O)OC)cc2Cl)ccc1O.

What is the InChIKey of methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate?

The InChIKey is NMUXEWQRJOGAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O7S/c1-3-4-7-23-32(28,29)17-10-13(5-6-16(17)25)31-20-14(21)8-12(9-15(20)22)24-18(26)11-19(27)30-2/h5-6,8-10,23,25H,3-4,7,11H2,1-2H3,(H,24,26).

What are the key properties of methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate?

methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate has a molecular weight of 505.38 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[3-(butylsulfamoyl)-4-hydroxyphenoxy]-3,5-dichloroanilino]-3-oxopropanoate is sourced from PubChem (CID 142657581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).