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

C18H17BrN2O5S — CID 35985622

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESO=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O5S/c19-15-6-8-16(9-7-15)21-17(22)13-26-18(23)12-20-27(24,25)11-10-14-4-2-1-3-5-14/h1-11,20H,12-13H2,(H,21,22)/b11-10+
InChIKeyLQDAEKULGUGHHF-ZHACJKMWSA-N
MW453.31 g/mol
LogP2.52
Rot. Bonds8

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

[2-(4-bromoanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (PubChem CID 35985622) has the molecular formula C18H17BrN2O5S and a molecular weight of 453.31 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
PubChem CID35985622
Molecular FormulaC18H17BrN2O5S
Molecular Weight453.31 g/mol
Exact Mass452.00
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESO=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)Nc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O5S/c19-15-6-8-16(9-7-15)21-17(22)13-26-18(23)12-20-27(24,25)11-10-14-4-2-1-3-5-14/h1-11,20H,12-13H2,(H,21,22)/b11-10+
InChIKeyLQDAEKULGUGHHF-ZHACJKMWSA-N
XLogP2.52
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (CID 35985622) is [2-(4-bromoanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is O=C(COC(=O)CNS(=O)(=O)/C=C/c1ccccc1)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The InChIKey is LQDAEKULGUGHHF-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H17BrN2O5S/c19-15-6-8-16(9-7-15)21-17(22)13-26-18(23)12-20-27(24,25)11-10-14-4-2-1-3-5-14/h1-11,20H,12-13H2,(H,21,22)/b11-10+.
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
[2-(4-bromoanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate has a molecular weight of 453.31 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is sourced from PubChem (CID 35985622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).