2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide

C12H16N2O4S — CID 115628675

IUPAC2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
SMILESC/C=C/CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H16N2O4S/c1-3-4-5-9-13-19(17,18)12-8-6-7-11(10(12)2)14(15)16/h3-4,6-8,13H,5,9H2,1-2H3/b4-3+
InChIKeyXVQZHXVOKJODOZ-ONEGZZNKSA-N
MW284.34 g/mol
LogP2.15
Rot. Bonds6

About 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide

2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide (PubChem CID 115628675) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
PubChem CID115628675
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
SMILESC/C=C/CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H16N2O4S/c1-3-4-5-9-13-19(17,18)12-8-6-7-11(10(12)2)14(15)16/h3-4,6-8,13H,5,9H2,1-2H3/b4-3+
InChIKeyXVQZHXVOKJODOZ-ONEGZZNKSA-N
XLogP2.15
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide 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

N-(2-iodoethyl)-2-methyl-3-nitrobenzenesulfonamide
CID 106442109
N-(2-aminoethyl)-2-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119960164
2-methyl-3-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62664964
4-fluoro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115967651
4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115741692
N-[2-(cyclopropylamino)ethyl]-2-methyl-3-nitrobenzenesulfonamide
CID 62664979
2-methyl-3-nitro-N-(2-phenoxyethyl)benzenesulfonamide
CID 35609002
N-(3-hydroxy-2,2-dimethylpropyl)-2-methyl-3-nitrobenzenesulfonamide
CID 115363056
2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616445
N-(5-hydroxy-4-methylpentyl)-2-methyl-3-nitrobenzenesulfonamide
CID 103858939
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628231
4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 113465539

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide?
The IUPAC name of 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide (CID 115628675) is 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide is C/C=C/CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide?
The InChIKey is XVQZHXVOKJODOZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-3-4-5-9-13-19(17,18)12-8-6-7-11(10(12)2)14(15)16/h3-4,6-8,13H,5,9H2,1-2H3/b4-3+.
What are the key properties of 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide?
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide has a molecular weight of 284.34 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide is sourced from PubChem (CID 115628675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).