ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate

C17H18BrNO4S — CID 50890829

IUPACethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18BrNO4S/c1-3-23-17(20)12-19(15-8-6-14(18)7-9-15)24(21,22)16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3
InChIKeyGPUNXBALFXDQQG-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.52
Rot. Bonds6

About ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate

ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate (PubChem CID 50890829) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
PubChem CID50890829
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Nameethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
SMILESCCOC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H18BrNO4S/c1-3-23-17(20)12-19(15-8-6-14(18)7-9-15)24(21,22)16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3
InChIKeyGPUNXBALFXDQQG-UHFFFAOYSA-N
XLogP3.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate
CID 50891070
methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate
CID 50889812
ethyl 2-(4-bromo-N-methylsulfonylanilino)acetate
CID 50890872
2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)-N-cyclopentyl-N-methylacetamide
CID 28633740
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-fluorophenyl)sulfonyl-3,5-dimethylanilino)acetate
CID 50891887
ethyl 2-(4-methyl-N-thiophen-2-ylsulfonylanilino)acetate
CID 100547151
N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43879484
2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132633194

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate?
The IUPAC name of ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate (CID 50890829) is ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate?
The canonical SMILES for ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate is CCOC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate?
The InChIKey is GPUNXBALFXDQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-3-23-17(20)12-19(15-8-6-14(18)7-9-15)24(21,22)16-10-4-13(2)5-11-16/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate?
ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate has a molecular weight of 412.31 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate is sourced from PubChem (CID 50890829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).