[1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C27H30N4O6S — CID 25043345

About [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

[1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 25043345) has the molecular formula C27H30N4O6S and a molecular weight of 538.63 g/mol. Its IUPAC name is [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

• Compound Name: [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
• PubChem CID: 25043345
• Molecular Formula: C27H30N4O6S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.19
• IUPAC Name: [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
• SMILES: CC(=O)NS(=O)(=O)c1ccc(NC(=O)C(C)OC(=O)c2c3c(nc4ccccc24)CCN(C(C)C)C3)cc1
• InChI: InChI=1S/C27H30N4O6S/c1-16(2)31-14-13-24-22(15-31)25(21-7-5-6-8-23(21)29-24)27(34)37-17(3)26(33)28-19-9-11-20(12-10-19)38(35,36)30-18(4)32/h5-12,16-17H,13-15H2,1-4H3,(H,28,33)(H,30,32)
• InChIKey: CQDIMBJVZVEUQI-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 134.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

The IUPAC name of [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 25043345) is [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

What is the SMILES notation for [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

The canonical SMILES for [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is CC(=O)NS(=O)(=O)c1ccc(NC(=O)C(C)OC(=O)c2c3c(nc4ccccc24)CCN(C(C)C)C3)cc1.

What is the InChIKey of [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

The InChIKey is CQDIMBJVZVEUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6S/c1-16(2)31-14-13-24-22(15-31)25(21-7-5-6-8-23(21)29-24)27(34)37-17(3)26(33)28-19-9-11-20(12-10-19)38(35,36)30-18(4)32/h5-12,16-17H,13-15H2,1-4H3,(H,28,33)(H,30,32).

What are the key properties of [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?

[1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 538.63 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(acetylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 25043345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).