[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C23H18Cl3N3O5S — CID 2389690

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 2389690) has the molecular formula C23H18Cl3N3O5S and a molecular weight of 554.84 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

• Compound Name: [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
• PubChem CID: 2389690
• Molecular Formula: C23H18Cl3N3O5S
• Molecular Weight: 554.84 g/mol
• Exact Mass: 553.00
• IUPAC Name: [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
• SMILES: O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1ncc(Cl)cc1Cl
• InChI: InChI=1S/C23H18Cl3N3O5S/c24-17-10-19(26)22(27-11-17)28-21(30)13-34-23(31)15-5-6-18(25)20(9-15)35(32,33)29-8-7-14-3-1-2-4-16(14)12-29/h1-6,9-11H,7-8,12-13H2,(H,27,28,30)
• InChIKey: XQRFFOJALXEDCR-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.84
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?

The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 2389690) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?

The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)Nc1ncc(Cl)cc1Cl.

What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?

The InChIKey is XQRFFOJALXEDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3N3O5S/c24-17-10-19(26)22(27-11-17)28-21(30)13-34-23(31)15-5-6-18(25)20(9-15)35(32,33)29-8-7-14-3-1-2-4-16(14)12-29/h1-6,9-11H,7-8,12-13H2,(H,27,28,30).

What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 554.84 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 2389690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).