2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide

C12H16N2O6S — CID 82913620

IUPAC2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
SMILESCOc1c(OCC=C(C)C)cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H16N2O6S/c1-8(2)4-5-20-10-6-9(14(15)16)7-11(12(10)19-3)21(13,17)18/h4,6-7H,5H2,1-3H3,(H2,13,17,18)
InChIKeyKARZSIBFSYMHDE-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.60
Rot. Bonds6

About 2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide

2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide (PubChem CID 82913620) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
PubChem CID82913620
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
SMILESCOc1c(OCC=C(C)C)cc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C12H16N2O6S/c1-8(2)4-5-20-10-6-9(14(15)16)7-11(12(10)19-3)21(13,17)18/h4,6-7H,5H2,1-3H3,(H2,13,17,18)
InChIKeyKARZSIBFSYMHDE-UHFFFAOYSA-N
XLogP1.60
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-3-chloroprop-2-enoxy]-2-methoxy-5-nitrobenzenesulfonamide
CID 82915272
2-(2-methoxy-5-nitro-3-sulfamoylphenoxy)acetamide
CID 82914684
3-(2-fluoroethoxy)-2-methoxy-5-nitrobenzenesulfonamide
CID 80695759
2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
CID 82921350
2-methoxy-3-(2-methylidenebutoxy)-5-nitrobenzenesulfonyl chloride
CID 82913449
3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 113369572
2-(3-chloro-2-methylprop-2-enoxy)-3-methyl-5-nitrobenzenesulfonamide
CID 106439097
2-methoxy-3-(3-methylbutoxy)-5-nitrobenzenesulfonyl chloride
CID 43247093
2-[(E)-3-chloroprop-2-enoxy]-3-methyl-5-nitrobenzenesulfonamide
CID 113369576
3-fluoro-2-(3-methylbut-3-enoxy)-5-nitrobenzenesulfonamide
CID 114473027
3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide
CID 82921786
2-fluoro-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonyl chloride
CID 82910135

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide (CID 82913620) is 2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide is COc1c(OCC=C(C)C)cc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide?
The InChIKey is KARZSIBFSYMHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-8(2)4-5-20-10-6-9(14(15)16)7-11(12(10)19-3)21(13,17)18/h4,6-7H,5H2,1-3H3,(H2,13,17,18).
What are the key properties of 2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide?
2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide has a molecular weight of 316.34 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 82913620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).