2-[[3-[4,4-bis(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide

C29H35N3O6S — CID 11215023

IUPAC2-[[3-[4,4-bis(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCC(C)CCC1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C29H35N3O6S/c1-17(2)11-13-29(14-12-18(3)4)21-8-6-5-7-20(21)26(34)25(27(29)35)28-31-22-10-9-19(38-16-24(30)33)15-23(22)39(36,37)32-28/h5-10,15,17-18,25H,11-14,16H2,1-4H3,(H2,30,33)(H,31,32)
InChIKeyYRRSEMGUHNWXFJ-UHFFFAOYSA-N
MW553.68 g/mol
LogP4.26
Rot. Bonds10

About 2-[[3-[4,4-bis(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide

2-[[3-[4,4-bis(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide (PubChem CID 11215023) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-[[3-[4,4-bis(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[3-[4,4-bis(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide
PubChem CID11215023
Molecular FormulaC29H35N3O6S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC Name2-[[3-[4,4-bis(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCC(C)CCC1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C29H35N3O6S/c1-17(2)11-13-29(14-12-18(3)4)21-8-6-5-7-20(21)26(34)25(27(29)35)28-31-22-10-9-19(38-16-24(30)33)15-23(22)39(36,37)32-28/h5-10,15,17-18,25H,11-14,16H2,1-4H3,(H2,30,33)(H,31,32)
InChIKeyYRRSEMGUHNWXFJ-UHFFFAOYSA-N
XLogP4.26
TPSA144.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4,4-bis(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The IUPAC name of 2-[[3-[4,4-bis(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide (CID 11215023) is 2-[[3-[4,4-bis(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide.
What is the SMILES notation for 2-[[3-[4,4-bis(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The canonical SMILES for 2-[[3-[4,4-bis(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide is CC(C)CCC1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[3-[4,4-bis(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The InChIKey is YRRSEMGUHNWXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-17(2)11-13-29(14-12-18(3)4)21-8-6-5-7-20(21)26(34)25(27(29)35)28-31-22-10-9-19(38-16-24(30)33)15-23(22)39(36,37)32-28/h5-10,15,17-18,25H,11-14,16H2,1-4H3,(H2,30,33)(H,31,32).
What are the key properties of 2-[[3-[4,4-bis(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
2-[[3-[4,4-bis(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide has a molecular weight of 553.68 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4,4-bis(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide is sourced from PubChem (CID 11215023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).