N-(furan-2-ylmethyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide

C20H21N3O5S — CID 50763958

About N-(furan-2-ylmethyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide

N-(furan-2-ylmethyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide (PubChem CID 50763958) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
• PubChem CID: 50763958
• Molecular Formula: C20H21N3O5S
• Molecular Weight: 415.47 g/mol
• Exact Mass: 415.12
• IUPAC Name: N-(furan-2-ylmethyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
• SMILES: COc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C20H21N3O5S/c1-27-17-9-8-13(19-15-6-2-3-7-16(15)20(24)23-22-19)11-18(17)29(25,26)21-12-14-5-4-10-28-14/h4-5,8-11,21H,2-3,6-7,12H2,1H3,(H,23,24)
• InChIKey: AJSCNYQOLOLKMR-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 114.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.47
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?

The IUPAC name of N-(furan-2-ylmethyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide (CID 50763958) is N-(furan-2-ylmethyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?

The canonical SMILES for N-(furan-2-ylmethyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide is COc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)NCc1ccco1.

What is the InChIKey of N-(furan-2-ylmethyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?

The InChIKey is AJSCNYQOLOLKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-27-17-9-8-13(19-15-6-2-3-7-16(15)20(24)23-22-19)11-18(17)29(25,26)21-12-14-5-4-10-28-14/h4-5,8-11,21H,2-3,6-7,12H2,1H3,(H,23,24).

What are the key properties of N-(furan-2-ylmethyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?

N-(furan-2-ylmethyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide has a molecular weight of 415.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-2-methoxy-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 50763958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).