N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide

C16H18N2O4S — CID 94622914

IUPACN-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
SMILESCCN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O4S/c1-4-17(15-10-12(2)9-13(3)11-15)23(21,22)16-7-5-14(6-8-16)18(19)20/h5-11H,4H2,1-3H3
InChIKeyQKXVYOCLDWDMES-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.43
Rot. Bonds5

About N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide

N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide (PubChem CID 94622914) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
PubChem CID94622914
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC NameN-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
SMILESCCN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O4S/c1-4-17(15-10-12(2)9-13(3)11-15)23(21,22)16-7-5-14(6-8-16)18(19)20/h5-11H,4H2,1-3H3
InChIKeyQKXVYOCLDWDMES-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-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 86258856
N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide
CID 100528608
N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100525104
N-ethyl-N-(3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 100525748
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100528191
ethyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529645
N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022749
N-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-4-nitrobenzenesulfonamide
CID 86686467
methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529126
ethyl 2-(2,4,6-trimethyl-N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100528396
N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide
CID 100518669

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide (CID 94622914) is N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide is CCN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide?
The InChIKey is QKXVYOCLDWDMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-4-17(15-10-12(2)9-13(3)11-15)23(21,22)16-7-5-14(6-8-16)18(19)20/h5-11H,4H2,1-3H3.
What are the key properties of N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide?
N-(3,5-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-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 94622914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).