(3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate

C₁₇H₁₉NO₄S — CID 18134771

About (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate

(3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate (PubChem CID 18134771) has the molecular formula C₁₇H₁₉NO₄S and a molecular weight of 333.41 g/mol. Its IUPAC name is (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate.

Molecular Properties

• Compound Name: (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
• PubChem CID: 18134771
• Molecular Formula: C₁₇H₁₉NO₄S
• Molecular Weight: 333.41 g/mol
• Exact Mass: 333.10
• IUPAC Name: (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
• SMILES: Cc1cccc(OC(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)c1
• InChI: InChI=1S/C17H19NO4S/c1-12(2)18-23(20,21)16-9-7-14(8-10-16)17(19)22-15-6-4-5-13(3)11-15/h4-12,18H,1-3H3
• InChIKey: SVPBMBVSUSVPRO-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.41
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate?

The IUPAC name of (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate (CID 18134771) is (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate.

What is the SMILES notation for (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate?

The canonical SMILES for (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate is Cc1cccc(OC(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)c1.

What is the InChIKey of (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate?

The InChIKey is SVPBMBVSUSVPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-12(2)18-23(20,21)16-9-7-14(8-10-16)17(19)22-15-6-4-5-13(3)11-15/h4-12,18H,1-3H3.

What are the key properties of (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate?

(3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate has a molecular weight of 333.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 18134771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18134771 — identifiers, structure, computed properties (public domain)

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