N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-5-cyclohexyl-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C26H28ClFN4O6S2 — CID 91187841

About N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-5-cyclohexyl-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-5-cyclohexyl-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 91187841) has the molecular formula C26H28ClFN4O6S2 and a molecular weight of 611.12 g/mol. Its IUPAC name is N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-5-cyclohexyl-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-5-cyclohexyl-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 91187841
• Molecular Formula: C26H28ClFN4O6S2
• Molecular Weight: 611.12 g/mol
• Exact Mass: 610.11
• IUPAC Name: N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-5-cyclohexyl-2,4-dioxopiperidin-3-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)C(C3CCCCC3)CN(Cc3ccc(F)c(Cl)c3)C1=O)N2
• InChI: InChI=1S/C26H28ClFN4O6S2/c1-39(35,36)30-17-8-10-21-22(12-17)40(37,38)31-25(29-21)23-24(33)18(16-5-3-2-4-6-16)14-32(26(23)34)13-15-7-9-20(28)19(27)11-15/h7-12,16,18,23,30H,2-6,13-14H2,1H3,(H,29,31)
• InChIKey: OGNDOEQLZVYCMN-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 142.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.12
LogP ≤ 5	3.79
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-[1-[(3-chloro-4-fluorophenyl)methyl]-5-cyclohexyl-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-5-cyclohexyl-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 91187841) is N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-5-cyclohexyl-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-5-cyclohexyl-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-5-cyclohexyl-2,4-dioxopiperidin-3-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)C(C3CCCCC3)CN(Cc3ccc(F)c(Cl)c3)C1=O)N2.

What is the InChIKey of N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-5-cyclohexyl-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The InChIKey is OGNDOEQLZVYCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O6S2/c1-39(35,36)30-17-8-10-21-22(12-17)40(37,38)31-25(29-21)23-24(33)18(16-5-3-2-4-6-16)14-32(26(23)34)13-15-7-9-20(28)19(27)11-15/h7-12,16,18,23,30H,2-6,13-14H2,1H3,(H,29,31).

What are the key properties of N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-5-cyclohexyl-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-5-cyclohexyl-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 611.12 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-5-cyclohexyl-2,4-dioxopiperidin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 91187841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).