N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide

C26H31N3O5S — CID 23611953

About N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide

N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide (PubChem CID 23611953) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
• PubChem CID: 23611953
• Molecular Formula: C26H31N3O5S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.20
• IUPAC Name: N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide
• SMILES: CCOc1ccc(CNS(=O)(=O)c2cc(-c3n[nH]c(=O)c4c3CCCC4)ccc2C)cc1OCC
• InChI: InChI=1S/C26H31N3O5S/c1-4-33-22-13-11-18(14-23(22)34-5-2)16-27-35(31,32)24-15-19(12-10-17(24)3)25-20-8-6-7-9-21(20)26(30)29-28-25/h10-15,27H,4-9,16H2,1-3H3,(H,29,30)
• InChIKey: JVHQNYWMUOPGAJ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 110.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?

The IUPAC name of N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide (CID 23611953) is N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide.

What is the SMILES notation for N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?

The canonical SMILES for N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide is CCOc1ccc(CNS(=O)(=O)c2cc(-c3n[nH]c(=O)c4c3CCCC4)ccc2C)cc1OCC.

What is the InChIKey of N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?

The InChIKey is JVHQNYWMUOPGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-4-33-22-13-11-18(14-23(22)34-5-2)16-27-35(31,32)24-15-19(12-10-17(24)3)25-20-8-6-7-9-21(20)26(30)29-28-25/h10-15,27H,4-9,16H2,1-3H3,(H,29,30).

What are the key properties of N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide?

N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide has a molecular weight of 497.62 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-diethoxyphenyl)methyl]-2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 23611953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).