2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)piperidin-4-yl]acetamide

C19H18Cl2F4N4O4S — CID 167080306

About 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)piperidin-4-yl]acetamide

2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)piperidin-4-yl]acetamide (PubChem CID 167080306) has the molecular formula C19H18Cl2F4N4O4S and a molecular weight of 545.34 g/mol. Its IUPAC name is 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)piperidin-4-yl]acetamide
• PubChem CID: 167080306
• Molecular Formula: C19H18Cl2F4N4O4S
• Molecular Weight: 545.34 g/mol
• Exact Mass: 544.04
• IUPAC Name: 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)piperidin-4-yl]acetamide
• SMILES: NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1N1CCC(NC(=O)CNc2cc(Cl)c(Cl)cc2O)CC1
• InChI: InChI=1S/C19H18Cl2F4N4O4S/c20-9-5-11(12(30)6-10(9)21)27-7-13(31)28-8-1-3-29(4-2-8)18-16(24)14(22)15(23)17(25)19(18)34(26,32)33/h5-6,8,27,30H,1-4,7H2,(H,28,31)(H2,26,32,33)
• InChIKey: ZZHYZTJYRGUPCM-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.34
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)piperidin-4-yl]acetamide?

The IUPAC name of 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)piperidin-4-yl]acetamide (CID 167080306) is 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)piperidin-4-yl]acetamide.

What is the SMILES notation for 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)piperidin-4-yl]acetamide?

The canonical SMILES for 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)piperidin-4-yl]acetamide is NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1N1CCC(NC(=O)CNc2cc(Cl)c(Cl)cc2O)CC1.

What is the InChIKey of 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)piperidin-4-yl]acetamide?

The InChIKey is ZZHYZTJYRGUPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2F4N4O4S/c20-9-5-11(12(30)6-10(9)21)27-7-13(31)28-8-1-3-29(4-2-8)18-16(24)14(22)15(23)17(25)19(18)34(26,32)33/h5-6,8,27,30H,1-4,7H2,(H,28,31)(H2,26,32,33).

What are the key properties of 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)piperidin-4-yl]acetamide?

2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)piperidin-4-yl]acetamide has a molecular weight of 545.34 g/mol, XLogP of 3.10, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,5-dichloro-2-hydroxyanilino)-N-[1-(2,3,4,5-tetrafluoro-6-sulfamoylphenyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 167080306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).