1-benzyl-3-(2-methoxy-6-methyl-1-oxobenzo[b][1,6]naphthyridin-4-yl)sulfonylurea

C22H20N4O5S — CID 11503363

IUPAC1-benzyl-3-(2-methoxy-6-methyl-1-oxobenzo[b][1,6]naphthyridin-4-yl)sulfonylurea
SMILESCOn1cc(S(=O)(=O)NC(=O)NCc2ccccc2)c2nc3c(C)cccc3cc2c1=O
InChIInChI=1S/C22H20N4O5S/c1-14-7-6-10-16-11-17-20(24-19(14)16)18(13-26(31-2)21(17)27)32(29,30)25-22(28)23-12-15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H2,23,25,28)
InChIKeyDFZWYHPTSFHRAM-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.10
Rot. Bonds5

About 1-benzyl-3-(2-methoxy-6-methyl-1-oxobenzo[b][1,6]naphthyridin-4-yl)sulfonylurea

1-benzyl-3-(2-methoxy-6-methyl-1-oxobenzo[b][1,6]naphthyridin-4-yl)sulfonylurea (PubChem CID 11503363) has the molecular formula C22H20N4O5S and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-benzyl-3-(2-methoxy-6-methyl-1-oxobenzo[b][1,6]naphthyridin-4-yl)sulfonylurea.

Molecular Properties

Compound Name1-benzyl-3-(2-methoxy-6-methyl-1-oxobenzo[b][1,6]naphthyridin-4-yl)sulfonylurea
PubChem CID11503363
Molecular FormulaC22H20N4O5S
Molecular Weight452.49 g/mol
Exact Mass452.12
IUPAC Name1-benzyl-3-(2-methoxy-6-methyl-1-oxobenzo[b][1,6]naphthyridin-4-yl)sulfonylurea
SMILESCOn1cc(S(=O)(=O)NC(=O)NCc2ccccc2)c2nc3c(C)cccc3cc2c1=O
InChIInChI=1S/C22H20N4O5S/c1-14-7-6-10-16-11-17-20(24-19(14)16)18(13-26(31-2)21(17)27)32(29,30)25-22(28)23-12-15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H2,23,25,28)
InChIKeyDFZWYHPTSFHRAM-UHFFFAOYSA-N
XLogP2.10
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 126384888

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methoxy-6-methyl-1-oxobenzo[b][1,6]naphthyridin-4-yl)sulfonylurea?
The IUPAC name of 1-benzyl-3-(2-methoxy-6-methyl-1-oxobenzo[b][1,6]naphthyridin-4-yl)sulfonylurea (CID 11503363) is 1-benzyl-3-(2-methoxy-6-methyl-1-oxobenzo[b][1,6]naphthyridin-4-yl)sulfonylurea.
What is the SMILES notation for 1-benzyl-3-(2-methoxy-6-methyl-1-oxobenzo[b][1,6]naphthyridin-4-yl)sulfonylurea?
The canonical SMILES for 1-benzyl-3-(2-methoxy-6-methyl-1-oxobenzo[b][1,6]naphthyridin-4-yl)sulfonylurea is COn1cc(S(=O)(=O)NC(=O)NCc2ccccc2)c2nc3c(C)cccc3cc2c1=O.
What is the InChIKey of 1-benzyl-3-(2-methoxy-6-methyl-1-oxobenzo[b][1,6]naphthyridin-4-yl)sulfonylurea?
The InChIKey is DFZWYHPTSFHRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S/c1-14-7-6-10-16-11-17-20(24-19(14)16)18(13-26(31-2)21(17)27)32(29,30)25-22(28)23-12-15-8-4-3-5-9-15/h3-11,13H,12H2,1-2H3,(H2,23,25,28).
What are the key properties of 1-benzyl-3-(2-methoxy-6-methyl-1-oxobenzo[b][1,6]naphthyridin-4-yl)sulfonylurea?
1-benzyl-3-(2-methoxy-6-methyl-1-oxobenzo[b][1,6]naphthyridin-4-yl)sulfonylurea has a molecular weight of 452.49 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methoxy-6-methyl-1-oxobenzo[b][1,6]naphthyridin-4-yl)sulfonylurea is sourced from PubChem (CID 11503363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).