[2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C25H23BrN2O5S — CID 23910364

About [2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate

[2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 23910364) has the molecular formula C25H23BrN2O5S and a molecular weight of 543.44 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: [2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 23910364
• Molecular Formula: C25H23BrN2O5S
• Molecular Weight: 543.44 g/mol
• Exact Mass: 542.05
• IUPAC Name: [2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: O=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1
• InChI: InChI=1S/C25H23BrN2O5S/c26-19-10-12-20(13-11-19)27-24(29)17-33-25(30)16-23-22-9-5-4-6-18(22)14-15-28(23)34(31,32)21-7-2-1-3-8-21/h1-13,23H,14-17H2,(H,27,29)
• InChIKey: MULDWKUBPKIGSW-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.44
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 23910364) is [2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is O=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1.

What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The InChIKey is MULDWKUBPKIGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O5S/c26-19-10-12-20(13-11-19)27-24(29)17-33-25(30)16-23-22-9-5-4-6-18(22)14-15-28(23)34(31,32)21-7-2-1-3-8-21/h1-13,23H,14-17H2,(H,27,29).

What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

[2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 543.44 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromoanilino)-2-oxoethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 23910364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).