[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C29H29ClN6O5S — CID 25038496

About [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 25038496) has the molecular formula C29H29ClN6O5S and a molecular weight of 609.11 g/mol. Its IUPAC name is [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

• Compound Name: [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
• PubChem CID: 25038496
• Molecular Formula: C29H29ClN6O5S
• Molecular Weight: 609.11 g/mol
• Exact Mass: 608.16
• IUPAC Name: [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
• SMILES: CCC(OC(=O)c1c2c(nc3ccccc13)CCN(CC)C2)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1
• InChI: InChI=1S/C29H29ClN6O5S/c1-3-24(28(37)31-18-9-11-19(12-10-18)42(39,40)35-26-14-13-25(30)33-34-26)41-29(38)27-20-7-5-6-8-22(20)32-23-15-16-36(4-2)17-21(23)27/h5-14,24H,3-4,15-17H2,1-2H3,(H,31,37)(H,34,35)
• InChIKey: GEAGNXOEIHHPSF-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 143.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.11
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

The IUPAC name of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 25038496) is [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

What is the SMILES notation for [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

The canonical SMILES for [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is CCC(OC(=O)c1c2c(nc3ccccc13)CCN(CC)C2)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1.

What is the InChIKey of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

The InChIKey is GEAGNXOEIHHPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O5S/c1-3-24(28(37)31-18-9-11-19(12-10-18)42(39,40)35-26-14-13-25(30)33-34-26)41-29(38)27-20-7-5-6-8-22(20)32-23-15-16-36(4-2)17-21(23)27/h5-14,24H,3-4,15-17H2,1-2H3,(H,31,37)(H,34,35).

What are the key properties of [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 609.11 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 25038496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).