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

C25H27N3O6S — CID 90791271

IUPAC2-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C25H27N3O6S/c1-14(2)10-11-25(3)17-7-5-4-6-16(17)22(30)21(23(25)31)24-27-18-9-8-15(34-13-20(26)29)12-19(18)35(32,33)28-24/h4-9,12,14,21H,10-11,13H2,1-3H3,(H2,26,29)(H,27,28)/t21?,25-/m1/s1
InChIKeyOEZMYEVOECFZIZ-UIDYPRJRSA-N
MW497.57 g/mol
LogP2.84
Rot. Bonds7

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

2-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (PubChem CID 90791271) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
PubChem CID90791271
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name2-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide
SMILESCC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C25H27N3O6S/c1-14(2)10-11-25(3)17-7-5-4-6-16(17)22(30)21(23(25)31)24-27-18-9-8-15(34-13-20(26)29)12-19(18)35(32,33)28-24/h4-9,12,14,21H,10-11,13H2,1-3H3,(H2,26,29)(H,27,28)/t21?,25-/m1/s1
InChIKeyOEZMYEVOECFZIZ-UIDYPRJRSA-N
XLogP2.84
TPSA144.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.84
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-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The IUPAC name of 2-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide (CID 90791271) is 2-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-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-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The canonical SMILES for 2-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is CC(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
The InChIKey is OEZMYEVOECFZIZ-UIDYPRJRSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-14(2)10-11-25(3)17-7-5-4-6-16(17)22(30)21(23(25)31)24-27-18-9-8-15(34-13-20(26)29)12-19(18)35(32,33)28-24/h4-9,12,14,21H,10-11,13H2,1-3H3,(H2,26,29)(H,27,28)/t21?,25-/m1/s1.
What are the key properties of 2-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide?
2-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide has a molecular weight of 497.57 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4R)-4-methyl-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]acetamide is sourced from PubChem (CID 90791271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).