[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C24H21Cl2N3O5S — CID 2083728

About [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 2083728) has the molecular formula C24H21Cl2N3O5S and a molecular weight of 534.42 g/mol. Its IUPAC name is [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

• Compound Name: [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
• PubChem CID: 2083728
• Molecular Formula: C24H21Cl2N3O5S
• Molecular Weight: 534.42 g/mol
• Exact Mass: 533.06
• IUPAC Name: [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
• SMILES: Cc1nc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(Cl)cc1Cl
• InChI: InChI=1S/C24H21Cl2N3O5S/c1-15-20(25)12-21(26)23(27-15)28-22(30)14-34-24(31)17-6-8-19(9-7-17)35(32,33)29-11-10-16-4-2-3-5-18(16)13-29/h2-9,12H,10-11,13-14H2,1H3,(H,27,28,30)
• InChIKey: YPWNORSLKSNQSK-UHFFFAOYSA-N
• XLogP: 4.24
• 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	534.42
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?

The IUPAC name of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 2083728) is [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

What is the SMILES notation for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?

The canonical SMILES for [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is Cc1nc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(Cl)cc1Cl.

What is the InChIKey of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?

The InChIKey is YPWNORSLKSNQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O5S/c1-15-20(25)12-21(26)23(27-15)28-22(30)14-34-24(31)17-6-8-19(9-7-17)35(32,33)29-11-10-16-4-2-3-5-18(16)13-29/h2-9,12H,10-11,13-14H2,1H3,(H,27,28,30).

What are the key properties of [2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?

[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 534.42 g/mol, XLogP of 4.24, 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-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 2083728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).