[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate

C18H18BrNO6S — CID 24687796

IUPAC[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESCOc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C18H18BrNO6S/c1-25-17-8-7-13(11-15(17)19)16(21)12-26-18(22)9-10-20-27(23,24)14-5-3-2-4-6-14/h2-8,11,20H,9-10,12H2,1H3
InChIKeyFWVIMJQPMXUHGO-UHFFFAOYSA-N
MW456.31 g/mol
LogP2.55
Rot. Bonds9

About [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate

[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate (PubChem CID 24687796) has the molecular formula C18H18BrNO6S and a molecular weight of 456.31 g/mol. Its IUPAC name is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
PubChem CID24687796
Molecular FormulaC18H18BrNO6S
Molecular Weight456.31 g/mol
Exact Mass455.00
IUPAC Name[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
SMILESCOc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C18H18BrNO6S/c1-25-17-8-7-13(11-15(17)19)16(21)12-26-18(22)9-10-20-27(23,24)14-5-3-2-4-6-14/h2-8,11,20H,9-10,12H2,1H3
InChIKeyFWVIMJQPMXUHGO-UHFFFAOYSA-N
XLogP2.55
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.31
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The IUPAC name of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate (CID 24687796) is [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate is COc1ccc(C(=O)COC(=O)CCNS(=O)(=O)c2ccccc2)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
The InChIKey is FWVIMJQPMXUHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO6S/c1-25-17-8-7-13(11-15(17)19)16(21)12-26-18(22)9-10-20-27(23,24)14-5-3-2-4-6-14/h2-8,11,20H,9-10,12H2,1H3.
What are the key properties of [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate?
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate has a molecular weight of 456.31 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 24687796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).