4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide

C26H25N5O5S — CID 121049288

About 4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide

4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide (PubChem CID 121049288) has the molecular formula C26H25N5O5S and a molecular weight of 519.58 g/mol. Its IUPAC name is 4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
• PubChem CID: 121049288
• Molecular Formula: C26H25N5O5S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.16
• IUPAC Name: 4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
• SMILES: O=C(NCc1nn(Cc2ccccn2)c(=O)c2ccccc12)c1ccc(S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C26H25N5O5S/c32-25(19-8-10-21(11-9-19)37(34,35)30-13-15-36-16-14-30)28-17-24-22-6-1-2-7-23(22)26(33)31(29-24)18-20-5-3-4-12-27-20/h1-12H,13-18H2,(H,28,32)
• InChIKey: KJWGLJLUGXXZFV-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 123.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide?

The IUPAC name of 4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide (CID 121049288) is 4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide.

What is the SMILES notation for 4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide?

The canonical SMILES for 4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide is O=C(NCc1nn(Cc2ccccn2)c(=O)c2ccccc12)c1ccc(S(=O)(=O)N2CCOCC2)cc1.

What is the InChIKey of 4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide?

The InChIKey is KJWGLJLUGXXZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5S/c32-25(19-8-10-21(11-9-19)37(34,35)30-13-15-36-16-14-30)28-17-24-22-6-1-2-7-23(22)26(33)31(29-24)18-20-5-3-4-12-27-20/h1-12H,13-18H2,(H,28,32).

What are the key properties of 4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide?

4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide has a molecular weight of 519.58 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-morpholin-4-ylsulfonyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide is sourced from PubChem (CID 121049288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).