3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide

C₁₁H₁₄N₂O₅S — CID 113369572

About 3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide

3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide (PubChem CID 113369572) has the molecular formula C₁₁H₁₄N₂O₅S and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: 3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
• PubChem CID: 113369572
• Molecular Formula: C₁₁H₁₄N₂O₅S
• Molecular Weight: 286.31 g/mol
• Exact Mass: 286.06
• IUPAC Name: 3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
• SMILES: C=C(C)COc1c(C)cc([N+](=O)[O-])cc1S(N)(=O)=O
• InChI: InChI=1S/C11H14N2O5S/c1-7(2)6-18-11-8(3)4-9(13(14)15)5-10(11)19(12,16)17/h4-5H,1,6H2,2-3H3,(H2,12,16,17)
• InChIKey: CXKXXXLILQNQSB-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	286.31
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide?

The IUPAC name of 3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide (CID 113369572) is 3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide.

What is the SMILES notation for 3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide?

The canonical SMILES for 3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide is C=C(C)COc1c(C)cc([N+](=O)[O-])cc1S(N)(=O)=O.

What is the InChIKey of 3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide?

The InChIKey is CXKXXXLILQNQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-7(2)6-18-11-8(3)4-9(13(14)15)5-10(11)19(12,16)17/h4-5H,1,6H2,2-3H3,(H2,12,16,17).

What are the key properties of 3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide?

3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide has a molecular weight of 286.31 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 113369572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 113369572 — identifiers, structure, computed properties (public domain)

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