2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide

C11H14N2O5S — CID 82921708

IUPAC2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
SMILESC=C(C)COc1cc(C)c(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5S/c1-7(2)6-18-10-4-8(3)11(19(12,16)17)5-9(10)13(14)15/h4-5H,1,6H2,2-3H3,(H2,12,16,17)
InChIKeyCPGLOIQJRXLSPD-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.51
Rot. Bonds5

About 2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide

2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide (PubChem CID 82921708) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
PubChem CID82921708
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
SMILESC=C(C)COc1cc(C)c(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5S/c1-7(2)6-18-10-4-8(3)11(19(12,16)17)5-9(10)13(14)15/h4-5H,1,6H2,2-3H3,(H2,12,16,17)
InChIKeyCPGLOIQJRXLSPD-UHFFFAOYSA-N
XLogP1.51
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
CID 82921350
2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43342373
3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 113369572
2-methyl-5-nitro-4-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonamide
CID 82913703
2-methyl-5-nitro-4-(oxolan-2-ylmethoxy)benzenesulfonamide
CID 43342372
4-cyclohexyloxy-2-methyl-5-nitrobenzenesulfonamide
CID 43342380
2-(5-fluoro-2-nitro-4-sulfamoylphenoxy)-N-methylacetamide
CID 82913819
2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide
CID 63937667
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457
4-(2-ethoxyethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 43457147
4-but-3-enoxy-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910786
4-(3-methoxypropoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 60925968

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide (CID 82921708) is 2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide is C=C(C)COc1cc(C)c(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide?
The InChIKey is CPGLOIQJRXLSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-7(2)6-18-10-4-8(3)11(19(12,16)17)5-9(10)13(14)15/h4-5H,1,6H2,2-3H3,(H2,12,16,17).
What are the key properties of 2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide?
2-methyl-4-(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 2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 82921708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).