(2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate

C₁₅H₂₁NO₄S — CID 65380249

About (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate

(2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate (PubChem CID 65380249) has the molecular formula C₁₅H₂₁NO₄S and a molecular weight of 311.40 g/mol. Its IUPAC name is (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate.

Molecular Properties

• Compound Name: (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate
• PubChem CID: 65380249
• Molecular Formula: C₁₅H₂₁NO₄S
• Molecular Weight: 311.40 g/mol
• Exact Mass: 311.12
• IUPAC Name: (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate
• SMILES: Cc1ccc(C(=O)OC2CCCCC2C)cc1S(N)(=O)=O
• InChI: InChI=1S/C15H21NO4S/c1-10-5-3-4-6-13(10)20-15(17)12-8-7-11(2)14(9-12)21(16,18)19/h7-10,13H,3-6H2,1-2H3,(H2,16,18,19)
• InChIKey: HPBPRWYUBYEABK-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 86.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.40
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate?

The IUPAC name of (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate (CID 65380249) is (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate.

What is the SMILES notation for (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate?

The canonical SMILES for (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate is Cc1ccc(C(=O)OC2CCCCC2C)cc1S(N)(=O)=O.

What is the InChIKey of (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate?

The InChIKey is HPBPRWYUBYEABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-5-3-4-6-13(10)20-15(17)12-8-7-11(2)14(9-12)21(16,18)19/h7-10,13H,3-6H2,1-2H3,(H2,16,18,19).

What are the key properties of (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate?

(2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate has a molecular weight of 311.40 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate is sourced from PubChem (CID 65380249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 65380249 — identifiers, structure, computed properties (public domain)

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