N-[3-[4-(cyclohexylmethyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C26H29N3O6S2 — CID 11168747

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

N-[3-[4-(cyclohexylmethyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 11168747) has the molecular formula C26H29N3O6S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[3-[4-(cyclohexylmethyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-(cyclohexylmethyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 11168747
• Molecular Formula: C26H29N3O6S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.15
• IUPAC Name: N-[3-[4-(cyclohexylmethyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• SMILES: CC1(CC2CCCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21
• InChI: InChI=1S/C26H29N3O6S2/c1-26(15-16-8-4-3-5-9-16)19-11-7-6-10-18(19)23(30)22(24(26)31)25-27-20-13-12-17(28-36(2,32)33)14-21(20)37(34,35)29-25/h6-7,10-14,16,22,28H,3-5,8-9,15H2,1-2H3,(H,27,29)
• InChIKey: SQJFDQCSVAURAQ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 138.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(cyclohexylmethyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-[4-(cyclohexylmethyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 11168747) is N-[3-[4-(cyclohexylmethyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

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

The canonical SMILES for N-[3-[4-(cyclohexylmethyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CC1(CC2CCCCC2)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21.

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

The InChIKey is SQJFDQCSVAURAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6S2/c1-26(15-16-8-4-3-5-9-16)19-11-7-6-10-18(19)23(30)22(24(26)31)25-27-20-13-12-17(28-36(2,32)33)14-21(20)37(34,35)29-25/h6-7,10-14,16,22,28H,3-5,8-9,15H2,1-2H3,(H,27,29).

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

N-[3-[4-(cyclohexylmethyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 543.67 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(cyclohexylmethyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 11168747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).