2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide

C27H31N3O6S — CID 11260999

IUPAC2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCCCCC1(CCCC)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C27H31N3O6S/c1-3-5-13-27(14-6-4-2)19-10-8-7-9-18(19)24(32)23(25(27)33)26-29-20-12-11-17(36-16-22(28)31)15-21(20)37(34,35)30-26/h7-12,15,23H,3-6,13-14,16H2,1-2H3,(H2,28,31)(H,29,30)
InChIKeyMKCDPDDVZFZIAP-UHFFFAOYSA-N
MW525.63 g/mol
LogP3.76
Rot. Bonds10

About 2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide

2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (PubChem CID 11260999) has the molecular formula C27H31N3O6S and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
PubChem CID11260999
Molecular FormulaC27H31N3O6S
Molecular Weight525.63 g/mol
Exact Mass525.19
IUPAC Name2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCCCCC1(CCCC)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C27H31N3O6S/c1-3-5-13-27(14-6-4-2)19-10-8-7-9-18(19)24(32)23(25(27)33)26-29-20-12-11-17(36-16-22(28)31)15-21(20)37(34,35)30-26/h7-12,15,23H,3-6,13-14,16H2,1-2H3,(H2,28,31)(H,29,30)
InChIKeyMKCDPDDVZFZIAP-UHFFFAOYSA-N
XLogP3.76
TPSA144.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 53.76
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-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The IUPAC name of 2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (CID 11260999) is 2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.
What is the SMILES notation for 2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The canonical SMILES for 2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is CCCCC1(CCCC)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The InChIKey is MKCDPDDVZFZIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S/c1-3-5-13-27(14-6-4-2)19-10-8-7-9-18(19)24(32)23(25(27)33)26-29-20-12-11-17(36-16-22(28)31)15-21(20)37(34,35)30-26/h7-12,15,23H,3-6,13-14,16H2,1-2H3,(H2,28,31)(H,29,30).
What are the key properties of 2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
2-[[3-(4,4-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide has a molecular weight of 525.63 g/mol, XLogP of 3.76, 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-dibutyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is sourced from PubChem (CID 11260999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).