ethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate

C16H15BrINO4S — CID 50891070

IUPACethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate
SMILESCCOC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrINO4S/c1-2-23-16(20)11-19(14-7-5-13(18)6-8-14)24(21,22)15-9-3-12(17)4-10-15/h3-10H,2,11H2,1H3
InChIKeyOTLNCZLWTRKGNE-UHFFFAOYSA-N
MW524.17 g/mol
LogP3.81
Rot. Bonds6

About ethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate

ethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate (PubChem CID 50891070) has the molecular formula C16H15BrINO4S and a molecular weight of 524.17 g/mol. Its IUPAC name is ethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate
PubChem CID50891070
Molecular FormulaC16H15BrINO4S
Molecular Weight524.17 g/mol
Exact Mass522.89
IUPAC Nameethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate
SMILESCCOC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H15BrINO4S/c1-2-23-16(20)11-19(14-7-5-13(18)6-8-14)24(21,22)15-9-3-12(17)4-10-15/h3-10H,2,11H2,1H3
InChIKeyOTLNCZLWTRKGNE-UHFFFAOYSA-N
XLogP3.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.17
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890829
ethyl 2-(4-bromo-N-methylsulfonylanilino)acetate
CID 50890872
methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate
CID 50889812
ethyl 2-(4-bromo-N-(4-bromophenyl)sulfonyl-2-chloroanilino)acetate
CID 50893261
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 50893049
ethyl 2-(4-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 95050818
ethyl 2-[(4-bromophenyl)sulfonyl-propylamino]acetate
CID 60520900
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
propan-2-yl 2-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890735
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3,5-dimethylanilino)acetate
CID 50891887
propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate
CID 50891296
ethyl 2-(4-bromo-N-methylanilino)acetate
CID 102265686

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate?
The IUPAC name of ethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate (CID 50891070) is ethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate.
What is the SMILES notation for ethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate?
The canonical SMILES for ethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate is CCOC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate?
The InChIKey is OTLNCZLWTRKGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrINO4S/c1-2-23-16(20)11-19(14-7-5-13(18)6-8-14)24(21,22)15-9-3-12(17)4-10-15/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate?
ethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate has a molecular weight of 524.17 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate is sourced from PubChem (CID 50891070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).