N-[3-[4-[acetyl(phenylmethoxy)amino]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylsulfonylacetamide

C34H36N4O9S2 — CID 91069759

About N-[3-[4-[acetyl(phenylmethoxy)amino]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylsulfonylacetamide

N-[3-[4-[acetyl(phenylmethoxy)amino]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylsulfonylacetamide (PubChem CID 91069759) has the molecular formula C34H36N4O9S2 and a molecular weight of 708.82 g/mol. Its IUPAC name is N-[3-[4-[acetyl(phenylmethoxy)amino]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[3-[4-[acetyl(phenylmethoxy)amino]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylsulfonylacetamide
• PubChem CID: 91069759
• Molecular Formula: C34H36N4O9S2
• Molecular Weight: 708.82 g/mol
• Exact Mass: 708.19
• IUPAC Name: N-[3-[4-[acetyl(phenylmethoxy)amino]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylsulfonylacetamide
• SMILES: CC(=O)N(OCc1ccccc1)C1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(N(C(C)=O)S(C)(=O)=O)ccc3N2)C(=O)c2ccccc21
• InChI: InChI=1S/C34H36N4O9S2/c1-21(2)17-18-34(38(23(4)40)47-20-24-11-7-6-8-12-24)27-14-10-9-13-26(27)31(41)30(32(34)42)33-35-28-16-15-25(19-29(28)49(45,46)36-33)37(22(3)39)48(5,43)44/h6-16,19,21,30H,17-18,20H2,1-5H3,(H,35,36)
• InChIKey: CXARZOJRHBFTKD-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 176.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.82
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[acetyl(phenylmethoxy)amino]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylsulfonylacetamide?

The IUPAC name of N-[3-[4-[acetyl(phenylmethoxy)amino]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylsulfonylacetamide (CID 91069759) is N-[3-[4-[acetyl(phenylmethoxy)amino]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylsulfonylacetamide.

What is the SMILES notation for N-[3-[4-[acetyl(phenylmethoxy)amino]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylsulfonylacetamide?

The canonical SMILES for N-[3-[4-[acetyl(phenylmethoxy)amino]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylsulfonylacetamide is CC(=O)N(OCc1ccccc1)C1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(N(C(C)=O)S(C)(=O)=O)ccc3N2)C(=O)c2ccccc21.

What is the InChIKey of N-[3-[4-[acetyl(phenylmethoxy)amino]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylsulfonylacetamide?

The InChIKey is CXARZOJRHBFTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O9S2/c1-21(2)17-18-34(38(23(4)40)47-20-24-11-7-6-8-12-24)27-14-10-9-13-26(27)31(41)30(32(34)42)33-35-28-16-15-25(19-29(28)49(45,46)36-33)37(22(3)39)48(5,43)44/h6-16,19,21,30H,17-18,20H2,1-5H3,(H,35,36).

What are the key properties of N-[3-[4-[acetyl(phenylmethoxy)amino]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylsulfonylacetamide?

N-[3-[4-[acetyl(phenylmethoxy)amino]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylsulfonylacetamide has a molecular weight of 708.82 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[acetyl(phenylmethoxy)amino]-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]-N-methylsulfonylacetamide is sourced from PubChem (CID 91069759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).