N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide

C16H18N2O4S — CID 100525104

IUPACN-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
SMILESCCN(c1c(C)cccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O4S/c1-4-17(16-12(2)6-5-7-13(16)3)23(21,22)15-10-8-14(9-11-15)18(19)20/h5-11H,4H2,1-3H3
InChIKeyDHGXKQRNWKJQOU-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.43
Rot. Bonds5

About N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide

N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide (PubChem CID 100525104) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
PubChem CID100525104
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC NameN-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
SMILESCCN(c1c(C)cccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O4S/c1-4-17(16-12(2)6-5-7-13(16)3)23(21,22)15-10-8-14(9-11-15)18(19)20/h5-11H,4H2,1-3H3
InChIKeyDHGXKQRNWKJQOU-UHFFFAOYSA-N
XLogP3.43
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide
CID 100528608
N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 94622914
N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 86258856
N-ethyl-N-(3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 100525748
6-[ethyl-(4-nitrophenyl)sulfonylamino]pyridine-2-carboxylic acid
CID 5263795
ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100528396
1,3-dimethyl-2-(4-nitrophenyl)sulfonylbenzene
CID 86200243
N-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022689
ethyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 175264245
N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 142401985
N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide
CID 100518669

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide (CID 100525104) is N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide is CCN(c1c(C)cccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide?
The InChIKey is DHGXKQRNWKJQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-4-17(16-12(2)6-5-7-13(16)3)23(21,22)15-10-8-14(9-11-15)18(19)20/h5-11H,4H2,1-3H3.
What are the key properties of N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide?
N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide has a molecular weight of 334.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 100525104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).