3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide

C12H16N2O4S — CID 114616487

IUPAC3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
SMILESC=C(C)CNS(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4S/c1-8(2)7-13-19(17,18)11-5-9(3)10(4)12(6-11)14(15)16/h5-6,13H,1,7H2,2-4H3
InChIKeyJSLWJQOBHZFDBO-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.07
Rot. Bonds5

About 3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide

3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide (PubChem CID 114616487) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
PubChem CID114616487
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
SMILESC=C(C)CNS(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4S/c1-8(2)7-13-19(17,18)11-5-9(3)10(4)12(6-11)14(15)16/h5-6,13H,1,7H2,2-4H3
InChIKeyJSLWJQOBHZFDBO-UHFFFAOYSA-N
XLogP2.07
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 60681266
3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide
CID 62659310
N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 66108645
N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 114189123
N-(2-methoxyethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 7574341
3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674294
N-(2-bromoprop-2-enyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 113465024
2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616445
N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 62667028
N-ethoxy-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 60700382
N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 115301303

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide (CID 114616487) is 3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide is C=C(C)CNS(=O)(=O)c1cc(C)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide?
The InChIKey is JSLWJQOBHZFDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-8(2)7-13-19(17,18)11-5-9(3)10(4)12(6-11)14(15)16/h5-6,13H,1,7H2,2-4H3.
What are the key properties of 3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide?
3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide has a molecular weight of 284.34 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 114616487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).