4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide

C14H13ClN2O4S — CID 5019418

IUPAC4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O4S/c1-2-16(11-6-4-3-5-7-11)22(20,21)12-8-9-13(15)14(10-12)17(18)19/h3-10H,2H2,1H3
InChIKeyZQNDSTJXPOGQQT-UHFFFAOYSA-N
MW340.79 g/mol
LogP3.46
Rot. Bonds5

About 4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide

4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 5019418) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is 4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
PubChem CID5019418
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Name4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O4S/c1-2-16(11-6-4-3-5-7-11)22(20,21)12-8-9-13(15)14(10-12)17(18)19/h3-10H,2H2,1H3
InChIKeyZQNDSTJXPOGQQT-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

3,4-dichloro-N-ethyl-N-phenylbenzenesulfonamide
CID 2234505
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
3-chloro-N-ethyl-4-methyl-N-phenylbenzenesulfonamide
CID 3859745
2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(3,5-difluorophenyl)acetamide
CID 24581492
ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 26471860
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-chloro-5-[ethyl(phenyl)sulfamoyl]benzoate
CID 3914061
2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 24605335
N-ethyl-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-nitro-N-phenylbenzenesulfonamide
CID 133344495
N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 86258856
1-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]piperidine-4-carboxamide
CID 55346674
N-[4-chloro-3-[ethyl(phenyl)sulfamoyl]phenyl]-2-(2-nitrophenyl)acetamide
CID 35729144
4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26967231

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide (CID 5019418) is 4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is ZQNDSTJXPOGQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-2-16(11-6-4-3-5-7-11)22(20,21)12-8-9-13(15)14(10-12)17(18)19/h3-10H,2H2,1H3.
What are the key properties of 4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide?
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide 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 4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 5019418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).