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

C11H14N2O4S — CID 114616445

IUPAC2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
SMILESC=C(C)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C11H14N2O4S/c1-8(2)7-12-18(16,17)11-6-4-5-10(9(11)3)13(14)15/h4-6,12H,1,7H2,2-3H3
InChIKeyLYRXMZUKMLBRJX-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.76
Rot. Bonds5

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

2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide (PubChem CID 114616445) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
PubChem CID114616445
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
SMILESC=C(C)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C11H14N2O4S/c1-8(2)7-12-18(16,17)11-6-4-5-10(9(11)3)13(14)15/h4-6,12H,1,7H2,2-3H3
InChIKeyLYRXMZUKMLBRJX-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

N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
CID 115363056
N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
N-[(2S)-2-ethyl-4-hydroxybutyl]-2-methyl-3-nitrobenzenesulfonamide
CID 96538006
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 114616487
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628675
N-[(2R)-2-(ethylamino)propyl]-2-methyl-3-nitrobenzenesulfonamide
CID 120664804
N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
CID 62664979
N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide
CID 103858939

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide (CID 114616445) is 2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide is C=C(C)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide?
The InChIKey is LYRXMZUKMLBRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-8(2)7-12-18(16,17)11-6-4-5-10(9(11)3)13(14)15/h4-6,12H,1,7H2,2-3H3.
What are the key properties of 2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide?
2-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 2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 114616445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).