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

C11H14N2O5S — CID 113369572

IUPAC3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
SMILESC=C(C)COc1c(C)cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=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)
InChIKeyCXKXXXLILQNQSB-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.51
Rot. Bonds5

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 Name3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
PubChem CID113369572
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
SMILESC=C(C)COc1c(C)cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=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)
InChIKeyCXKXXXLILQNQSB-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-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide
CID 106439097
2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide
CID 113369576
3-fluoro-2-(2-methylidenebutoxy)-5-nitrobenzenesulfonamide
CID 82915285
3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide
CID 114473027
2-methyl-4-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 82921708
3-methyl-5-nitro-2-pentan-2-yloxybenzenesulfonamide
CID 107896275
2-(2-methoxy-5-nitro-3-sulfamoylphenoxy)acetamide
CID 82914684
2,3,5-trimethyl-4-(2-methylprop-2-enoxy)benzenesulfonyl chloride
CID 82909947
2-(2,6-dimethyl-4-nitrophenoxy)acetic acid;ethyl acetate
CID 158548849
2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
CID 82913620
3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
CID 113369538
2-(4-methoxybutoxy)-3-methyl-5-nitrobenzenesulfonyl chloride
CID 104647318

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).