4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide

C11H14N2O4S — CID 114616455

IUPAC4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
SMILESC=C(C)CNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4S/c1-8(2)7-12-18(16,17)10-5-4-9(3)11(6-10)13(14)15/h4-6,12H,1,7H2,2-3H3
InChIKeyUMTGGOPRTKNITK-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.76
Rot. Bonds5

About 4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide

4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide (PubChem CID 114616455) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
PubChem CID114616455
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
SMILESC=C(C)CNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O4S/c1-8(2)7-12-18(16,17)10-5-4-9(3)11(6-10)13(14)15/h4-6,12H,1,7H2,2-3H3
InChIKeyUMTGGOPRTKNITK-UHFFFAOYSA-N
XLogP1.76
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.76
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

3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 114616487
N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64994000
3-amino-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114615116
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 103834788
N-(4-hydroxy-2-methylbutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 66107138
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312
N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119988333

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide (CID 114616455) is 4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide is C=C(C)CNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide?
The InChIKey is UMTGGOPRTKNITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-8(2)7-12-18(16,17)10-5-4-9(3)11(6-10)13(14)15/h4-6,12H,1,7H2,2-3H3.
What are the key properties of 4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide?
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide has a molecular weight of 270.31 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 114616455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).