N-[3-[(4R)-4-hydroxy-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C23H25N3O7S2 — CID 11857221

About N-[3-[(4R)-4-hydroxy-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[(4R)-4-hydroxy-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 11857221) has the molecular formula C23H25N3O7S2 and a molecular weight of 519.60 g/mol. Its IUPAC name is N-[3-[(4R)-4-hydroxy-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(4R)-4-hydroxy-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 11857221
• Molecular Formula: C23H25N3O7S2
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.11
• IUPAC Name: N-[3-[(4R)-4-hydroxy-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• SMILES: CC(C)CC[C@]1(O)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21
• InChI: InChI=1S/C23H25N3O7S2/c1-13(2)10-11-23(29)16-7-5-4-6-15(16)20(27)19(21(23)28)22-24-17-9-8-14(25-34(3,30)31)12-18(17)35(32,33)26-22/h4-9,12-13,19,25,29H,10-11H2,1-3H3,(H,24,26)/t19?,23-/m1/s1
• InChIKey: KTKILRCVHYPRGH-LEQGEALCSA-N
• XLogP: 2.28
• TPSA: 159.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	2.28
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-[(4R)-4-hydroxy-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-[(4R)-4-hydroxy-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 11857221) is N-[3-[(4R)-4-hydroxy-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

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

The canonical SMILES for N-[3-[(4R)-4-hydroxy-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CC(C)CC[C@]1(O)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21.

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

The InChIKey is KTKILRCVHYPRGH-LEQGEALCSA-N. The full InChI is InChI=1S/C23H25N3O7S2/c1-13(2)10-11-23(29)16-7-5-4-6-15(16)20(27)19(21(23)28)22-24-17-9-8-14(25-34(3,30)31)12-18(17)35(32,33)26-22/h4-9,12-13,19,25,29H,10-11H2,1-3H3,(H,24,26)/t19?,23-/m1/s1.

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

N-[3-[(4R)-4-hydroxy-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 519.60 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4R)-4-hydroxy-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 11857221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).