(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate

C15H20N2O4S — CID 15908227

IUPAC(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)S(=O)(=O)NC1CCCN21
InChIInChI=1S/C15H20N2O4S/c1-15(2,3)14(18)21-10-6-7-11-12(9-10)22(19,20)16-13-5-4-8-17(11)13/h6-7,9,13,16H,4-5,8H2,1-3H3
InChIKeyZPXOBSVOVUPEMA-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.86
Rot. Bonds1

About (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate

(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate (PubChem CID 15908227) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate
PubChem CID15908227
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)S(=O)(=O)NC1CCCN21
InChIInChI=1S/C15H20N2O4S/c1-15(2,3)14(18)21-10-6-7-11-12(9-10)22(19,20)16-13-5-4-8-17(11)13/h6-7,9,13,16H,4-5,8H2,1-3H3
InChIKeyZPXOBSVOVUPEMA-UHFFFAOYSA-N
XLogP1.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate with MolForge

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Related Compounds

4-Cyclopropyl-7-phenoxy-2,3-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 53259006
4-Methyl-7-phenoxy-2,3-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 69508277
7-(4-Methoxyphenoxy)-4-methyl-2,3-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 137641861
4-Ethyl-7-methoxy-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-Dioxide
CID 16732618
4-(2-Fluoroethyl)-7-methoxy-2,3-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 45103613
9-fluoro-7-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
CID 18007456
N-[1-[3-[(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy]phenyl]-1-fluoroethyl]acetamide
CID 69200608
7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
CID 69507728
4-(2-Fluoroethyl)-7-phenoxy-2,3-dihydro-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 87840452
N-[4-[[4-(2-fluoroethyl)-1,1-dioxo-2,3-dihydro-1lambda6,2,4-benzothiadiazin-7-yl]oxy]phenyl]methanesulfonamide
CID 87841507
7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 91093919
(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl)oxy-phenoxymethanethione
CID 9799829

Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate?
The IUPAC name of (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate (CID 15908227) is (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)S(=O)(=O)NC1CCCN21.
What is the InChIKey of (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate?
The InChIKey is ZPXOBSVOVUPEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-15(2,3)14(18)21-10-6-7-11-12(9-10)22(19,20)16-13-5-4-8-17(11)13/h6-7,9,13,16H,4-5,8H2,1-3H3.
What are the key properties of (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate?
(5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate has a molecular weight of 324.40 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazin-7-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 15908227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).