N-[3-[4-hydroxy-1,3-dioxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C27H23N3O7S2 — CID 73127167

About N-[3-[4-hydroxy-1,3-dioxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[4-hydroxy-1,3-dioxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 73127167) has the molecular formula C27H23N3O7S2 and a molecular weight of 565.63 g/mol. Its IUPAC name is N-[3-[4-hydroxy-1,3-dioxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-hydroxy-1,3-dioxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 73127167
• Molecular Formula: C27H23N3O7S2
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.10
• IUPAC Name: N-[3-[4-hydroxy-1,3-dioxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3ccccc3C(O)(CC=Cc3ccccc3)C1=O)N2
• InChI: InChI=1S/C27H23N3O7S2/c1-38(34,35)29-18-13-14-21-22(16-18)39(36,37)30-26(28-21)23-24(31)19-11-5-6-12-20(19)27(33,25(23)32)15-7-10-17-8-3-2-4-9-17/h2-14,16,23,29,33H,15H2,1H3,(H,28,30)
• InChIKey: GINOICDSIYOBQG-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 159.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-hydroxy-1,3-dioxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-[4-hydroxy-1,3-dioxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 73127167) is N-[3-[4-hydroxy-1,3-dioxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[4-hydroxy-1,3-dioxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[3-[4-hydroxy-1,3-dioxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3ccccc3C(O)(CC=Cc3ccccc3)C1=O)N2.

What is the InChIKey of N-[3-[4-hydroxy-1,3-dioxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The InChIKey is GINOICDSIYOBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O7S2/c1-38(34,35)29-18-13-14-21-22(16-18)39(36,37)30-26(28-21)23-24(31)19-11-5-6-12-20(19)27(33,25(23)32)15-7-10-17-8-3-2-4-9-17/h2-14,16,23,29,33H,15H2,1H3,(H,28,30).

What are the key properties of N-[3-[4-hydroxy-1,3-dioxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

N-[3-[4-hydroxy-1,3-dioxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 565.63 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-hydroxy-1,3-dioxo-4-(3-phenylprop-2-enyl)naphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 73127167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).