[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

C18H16BrFN2O5S — CID 35985639

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESO=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H16BrFN2O5S/c19-14-6-7-16(15(20)10-14)22-17(23)12-27-18(24)11-21-28(25,26)9-8-13-4-2-1-3-5-13/h1-10,21H,11-12H2,(H,22,23)/b9-8+
InChIKeyRIDSVNDRPOLUJW-CMDGGOBGSA-N
MW471.30 g/mol
LogP2.66
Rot. Bonds8

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (PubChem CID 35985639) has the molecular formula C18H16BrFN2O5S and a molecular weight of 471.30 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
PubChem CID35985639
Molecular FormulaC18H16BrFN2O5S
Molecular Weight471.30 g/mol
Exact Mass469.99
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESO=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H16BrFN2O5S/c19-14-6-7-16(15(20)10-14)22-17(23)12-27-18(24)11-21-28(25,26)9-8-13-4-2-1-3-5-13/h1-10,21H,11-12H2,(H,22,23)/b9-8+
InChIKeyRIDSVNDRPOLUJW-CMDGGOBGSA-N
XLogP2.66
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (CID 35985639) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is O=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The InChIKey is RIDSVNDRPOLUJW-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H16BrFN2O5S/c19-14-6-7-16(15(20)10-14)22-17(23)12-27-18(24)11-21-28(25,26)9-8-13-4-2-1-3-5-13/h1-10,21H,11-12H2,(H,22,23)/b9-8+.
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate has a molecular weight of 471.30 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is sourced from PubChem (CID 35985639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).