2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide

C12H16N2O5S — CID 82921350

IUPAC2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
SMILESCC(C)=CCOc1cc(C)c(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-8(2)4-5-19-11-6-9(3)12(20(13,17)18)7-10(11)14(15)16/h4,6-7H,5H2,1-3H3,(H2,13,17,18)
InChIKeyHBLPTQKFBJQXSQ-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.90
Rot. Bonds5

About 2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide

2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide (PubChem CID 82921350) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
PubChem CID82921350
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
SMILESCC(C)=CCOc1cc(C)c(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5S/c1-8(2)4-5-19-11-6-9(3)12(20(13,17)18)7-10(11)14(15)16/h4,6-7H,5H2,1-3H3,(H2,13,17,18)
InChIKeyHBLPTQKFBJQXSQ-UHFFFAOYSA-N
XLogP1.90
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.90
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-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 82921708
2-methyl-4-(3-methylbut-2-enoxy)-5-propan-2-ylbenzenesulfonamide
CID 82921411
2-methyl-5-nitro-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43342373
2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride
CID 82910135
2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
CID 82913620
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
3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid
CID 113219180
4-cyclohexyloxy-2-methyl-5-nitrobenzenesulfonamide
CID 43342380
2-methyl-5-nitro-4-(oxan-4-yloxy)benzenesulfonamide
CID 63937667
2-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 62116755
2-(5-fluoro-2-nitro-4-sulfamoylphenoxy)-N-methylacetamide
CID 82913819

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide (CID 82921350) is 2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide is CC(C)=CCOc1cc(C)c(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide?
The InChIKey is HBLPTQKFBJQXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-8(2)4-5-19-11-6-9(3)12(20(13,17)18)7-10(11)14(15)16/h4,6-7H,5H2,1-3H3,(H2,13,17,18).
What are the key properties of 2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide?
2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide has a molecular weight of 300.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 82921350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).