N-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide

C14H13IN2O4S — CID 100521520

IUPACN-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide
SMILESCCN(c1ccc(I)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13IN2O4S/c1-2-16(12-8-6-11(15)7-9-12)22(20,21)14-5-3-4-13(10-14)17(18)19/h3-10H,2H2,1H3
InChIKeyHXLQAMGKRFBHSG-UHFFFAOYSA-N
MW432.24 g/mol
LogP3.41
Rot. Bonds5

About N-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide

N-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide (PubChem CID 100521520) has the molecular formula C14H13IN2O4S and a molecular weight of 432.24 g/mol. Its IUPAC name is N-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide
PubChem CID100521520
Molecular FormulaC14H13IN2O4S
Molecular Weight432.24 g/mol
Exact Mass431.96
IUPAC NameN-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide
SMILESCCN(c1ccc(I)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13IN2O4S/c1-2-16(12-8-6-11(15)7-9-12)22(20,21)14-5-3-4-13(10-14)17(18)19/h3-10H,2H2,1H3
InChIKeyHXLQAMGKRFBHSG-UHFFFAOYSA-N
XLogP3.41
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.24
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-nitro-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 100520801
2-(4-iodo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50891021
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
N-ethyl-4-methylsulfanyl-N-(3-nitrophenyl)benzenesulfonamide
CID 100518669
N-(2,4-difluorophenyl)-N-ethyl-3-nitrobenzenesulfonamide
CID 100522809
N-(4-chlorophenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 86258856
2-(4-ethoxy-N-(3-nitrophenyl)sulfonylanilino)acetamide
CID 50893011
2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890813
N-(3,5-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 94622914
ethyl 2-(N-(3-nitrophenyl)sulfonyl-4-propan-2-ylanilino)acetate
CID 50895844
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
methyl 2-(3,4-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 100520692

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide (CID 100521520) is N-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide is CCN(c1ccc(I)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide?
The InChIKey is HXLQAMGKRFBHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O4S/c1-2-16(12-8-6-11(15)7-9-12)22(20,21)14-5-3-4-13(10-14)17(18)19/h3-10H,2H2,1H3.
What are the key properties of N-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide?
N-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide has a molecular weight of 432.24 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(4-iodophenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 100521520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).