N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide

C14H13ClN2O4S — CID 86258856

IUPACN-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
SMILESCCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13ClN2O4S/c1-2-16(12-5-3-11(15)4-6-12)22(20,21)14-9-7-13(8-10-14)17(18)19/h3-10H,2H2,1H3
InChIKeyAKJJEZFZLKNWOY-UHFFFAOYSA-N
MW340.79 g/mol
LogP3.46
Rot. Bonds5

About N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide

N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide (PubChem CID 86258856) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
PubChem CID86258856
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC NameN-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
SMILESCCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H13ClN2O4S/c1-2-16(12-5-3-11(15)4-6-12)22(20,21)14-9-7-13(8-10-14)17(18)19/h3-10H,2H2,1H3
InChIKeyAKJJEZFZLKNWOY-UHFFFAOYSA-N
XLogP3.46
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 53.46
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-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 94622914
N-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022288
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
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-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100525104
N-ethyl-N-(3-methoxyphenyl)-4-nitrobenzenesulfonamide
CID 100525748
N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 100520801
N-ethyl-N-(2-methyl-5-nitrophenyl)-4-nitrobenzenesulfonamide
CID 100528608
3-chloro-N-ethyl-4-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 28534252

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide (CID 86258856) is N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide is CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide?
The InChIKey is AKJJEZFZLKNWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-2-16(12-5-3-11(15)4-6-12)22(20,21)14-9-7-13(8-10-14)17(18)19/h3-10H,2H2,1H3.
What are the key properties of N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide?
N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide has a molecular weight of 340.79 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 86258856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).