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

C26H30N4O7S2 — CID 11433110

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

3-hydroxy-N-[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]azetidine-1-sulfonamide (PubChem CID 11433110) has the molecular formula C26H30N4O7S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is 3-hydroxy-N-[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]azetidine-1-sulfonamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]azetidine-1-sulfonamide
• PubChem CID: 11433110
• Molecular Formula: C26H30N4O7S2
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.16
• IUPAC Name: 3-hydroxy-N-[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]azetidine-1-sulfonamide
• SMILES: CC(C)CCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(=O)(=O)N4CC(O)C4)ccc3N2)C(=O)c2ccccc21
• InChI: InChI=1S/C26H30N4O7S2/c1-15(2)10-11-26(3)19-7-5-4-6-18(19)23(32)22(24(26)33)25-27-20-9-8-16(12-21(20)38(34,35)29-25)28-39(36,37)30-13-17(31)14-30/h4-9,12,15,17,22,28,31H,10-11,13-14H2,1-3H3,(H,27,29)
• InChIKey: FYLTYTBWUDBPMR-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 162.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	2.31
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 3-hydroxy-N-[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]azetidine-1-sulfonamide?

The IUPAC name of 3-hydroxy-N-[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]azetidine-1-sulfonamide (CID 11433110) is 3-hydroxy-N-[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]azetidine-1-sulfonamide.

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

The canonical SMILES for 3-hydroxy-N-[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]azetidine-1-sulfonamide is CC(C)CCC1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(=O)(=O)N4CC(O)C4)ccc3N2)C(=O)c2ccccc21.

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

The InChIKey is FYLTYTBWUDBPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O7S2/c1-15(2)10-11-26(3)19-7-5-4-6-18(19)23(32)22(24(26)33)25-27-20-9-8-16(12-21(20)38(34,35)29-25)28-39(36,37)30-13-17(31)14-30/h4-9,12,15,17,22,28,31H,10-11,13-14H2,1-3H3,(H,27,29).

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

3-hydroxy-N-[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]azetidine-1-sulfonamide has a molecular weight of 574.68 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[3-[4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]azetidine-1-sulfonamide is sourced from PubChem (CID 11433110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).