[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C26H24ClFN2O5S — CID 23851218

About [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 23851218) has the molecular formula C26H24ClFN2O5S and a molecular weight of 531.01 g/mol. Its IUPAC name is [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 23851218
• Molecular Formula: C26H24ClFN2O5S
• Molecular Weight: 531.01 g/mol
• Exact Mass: 530.11
• IUPAC Name: [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: CC(OC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C26H24ClFN2O5S/c1-17(26(32)29-21-7-4-6-19(27)15-21)35-25(31)16-24-23-8-3-2-5-18(23)13-14-30(24)36(33,34)22-11-9-20(28)10-12-22/h2-12,15,17,24H,13-14,16H2,1H3,(H,29,32)
• InChIKey: QAWXCKHIJJBPMF-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.01
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The IUPAC name of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 23851218) is [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

What is the SMILES notation for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The canonical SMILES for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CC(OC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1.

What is the InChIKey of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The InChIKey is QAWXCKHIJJBPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O5S/c1-17(26(32)29-21-7-4-6-19(27)15-21)35-25(31)16-24-23-8-3-2-5-18(23)13-14-30(24)36(33,34)22-11-9-20(28)10-12-22/h2-12,15,17,24H,13-14,16H2,1H3,(H,29,32).

What are the key properties of [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 531.01 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 23851218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).