ethyl 2-(N-(4-bromo-2-chlorophenyl)sulfonyl-4-fluoroanilino)acetate

C16H14BrClFNO4S — CID 60579266

IUPACethyl 2-(N-(4-bromo-2-chlorophenyl)sulfonyl-4-fluoroanilino)acetate
SMILESCCOC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C16H14BrClFNO4S/c1-2-24-16(21)10-20(13-6-4-12(19)5-7-13)25(22,23)15-8-3-11(17)9-14(15)18/h3-9H,2,10H2,1H3
InChIKeyXEQTYKBRXWLMPH-UHFFFAOYSA-N
MW450.71 g/mol
LogP4.00
Rot. Bonds6

About ethyl 2-(N-(4-bromo-2-chlorophenyl)sulfonyl-4-fluoroanilino)acetate

ethyl 2-(N-(4-bromo-2-chlorophenyl)sulfonyl-4-fluoroanilino)acetate (PubChem CID 60579266) has the molecular formula C16H14BrClFNO4S and a molecular weight of 450.71 g/mol. Its IUPAC name is ethyl 2-(N-(4-bromo-2-chlorophenyl)sulfonyl-4-fluoroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-(4-bromo-2-chlorophenyl)sulfonyl-4-fluoroanilino)acetate
PubChem CID60579266
Molecular FormulaC16H14BrClFNO4S
Molecular Weight450.71 g/mol
Exact Mass448.95
IUPAC Nameethyl 2-(N-(4-bromo-2-chlorophenyl)sulfonyl-4-fluoroanilino)acetate
SMILESCCOC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C16H14BrClFNO4S/c1-2-24-16(21)10-20(13-6-4-12(19)5-7-13)25(22,23)15-8-3-11(17)9-14(15)18/h3-9H,2,10H2,1H3
InChIKeyXEQTYKBRXWLMPH-UHFFFAOYSA-N
XLogP4.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.71
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-(4-bromo-2-chlorophenyl)sulfonyl-4-fluoroanilino)acetate?
The IUPAC name of ethyl 2-(N-(4-bromo-2-chlorophenyl)sulfonyl-4-fluoroanilino)acetate (CID 60579266) is ethyl 2-(N-(4-bromo-2-chlorophenyl)sulfonyl-4-fluoroanilino)acetate.
What is the SMILES notation for ethyl 2-(N-(4-bromo-2-chlorophenyl)sulfonyl-4-fluoroanilino)acetate?
The canonical SMILES for ethyl 2-(N-(4-bromo-2-chlorophenyl)sulfonyl-4-fluoroanilino)acetate is CCOC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of ethyl 2-(N-(4-bromo-2-chlorophenyl)sulfonyl-4-fluoroanilino)acetate?
The InChIKey is XEQTYKBRXWLMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClFNO4S/c1-2-24-16(21)10-20(13-6-4-12(19)5-7-13)25(22,23)15-8-3-11(17)9-14(15)18/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-(N-(4-bromo-2-chlorophenyl)sulfonyl-4-fluoroanilino)acetate?
ethyl 2-(N-(4-bromo-2-chlorophenyl)sulfonyl-4-fluoroanilino)acetate has a molecular weight of 450.71 g/mol, XLogP of 4.00, 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-bromo-2-chlorophenyl)sulfonyl-4-fluoroanilino)acetate is sourced from PubChem (CID 60579266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).