N-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide

C23H27N3O6S3 — CID 90850280

About N-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide

N-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide (PubChem CID 90850280) has the molecular formula C23H27N3O6S3 and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
• PubChem CID: 90850280
• Molecular Formula: C23H27N3O6S3
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.11
• IUPAC Name: N-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide
• SMILES: CC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)csc3N2)C(=O)c2ccccc21
• InChI: InChI=1S/C23H27N3O6S3/c1-13(2)9-10-23(3)16-8-6-5-7-15(16)18(27)17(20(23)28)21-25-22-19(35(31,32)26-21)14(12-33-22)11-24-34(4,29)30/h5-8,12-13,17,24H,9-11H2,1-4H3,(H,25,26)/t17?,23-/m1/s1
• InChIKey: LLPFWNDGIFZNGT-IRCUZVAFSA-N
• XLogP: 3.09
• TPSA: 138.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
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-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide (CID 90850280) is N-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is CC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)csc3N2)C(=O)c2ccccc21.

What is the InChIKey of N-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?

The InChIKey is LLPFWNDGIFZNGT-IRCUZVAFSA-N. The full InChI is InChI=1S/C23H27N3O6S3/c1-13(2)9-10-23(3)16-8-6-5-7-15(16)18(27)17(20(23)28)21-25-22-19(35(31,32)26-21)14(12-33-22)11-24-34(4,29)30/h5-8,12-13,17,24H,9-11H2,1-4H3,(H,25,26)/t17?,23-/m1/s1.

What are the key properties of N-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide?

N-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide has a molecular weight of 537.69 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methyl]methanesulfonamide is sourced from PubChem (CID 90850280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).