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

C29H30N6O5S — CID 25049554

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

[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 25049554) has the molecular formula C29H30N6O5S and a molecular weight of 574.66 g/mol. Its IUPAC name is [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

• Compound Name: [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
• PubChem CID: 25049554
• Molecular Formula: C29H30N6O5S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.20
• IUPAC Name: [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
• SMILES: Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)COC(=O)c3c4c(nc5ccccc35)CCN(C(C)C)C4)cc2)n1
• InChI: InChI=1S/C29H30N6O5S/c1-18(2)35-15-13-25-23(16-35)27(22-6-4-5-7-24(22)33-25)28(37)40-17-26(36)32-20-8-10-21(11-9-20)41(38,39)34-29-30-14-12-19(3)31-29/h4-12,14,18H,13,15-17H2,1-3H3,(H,32,36)(H,30,31,34)
• InChIKey: QWWXCDLSMBSNRU-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 143.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 25049554) is [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

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

The canonical SMILES for [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)COC(=O)c3c4c(nc5ccccc35)CCN(C(C)C)C4)cc2)n1.

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

The InChIKey is QWWXCDLSMBSNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5S/c1-18(2)35-15-13-25-23(16-35)27(22-6-4-5-7-24(22)33-25)28(37)40-17-26(36)32-20-8-10-21(11-9-20)41(38,39)34-29-30-14-12-19(3)31-29/h4-12,14,18H,13,15-17H2,1-3H3,(H,32,36)(H,30,31,34).

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

[2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 574.66 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]anilino]-2-oxoethyl] 2-propan-2-yl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 25049554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).