4-methyl-1,1-dioxo-2-(3-propan-2-yloxypropyl)-1λ6,2,4-benzothiadiazin-3-one

C14H20N2O4S — CID 125420449

IUPAC4-methyl-1,1-dioxo-2-(3-propan-2-yloxypropyl)-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(C)OCCCN1C(=O)N(C)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H20N2O4S/c1-11(2)20-10-6-9-16-14(17)15(3)12-7-4-5-8-13(12)21(16,18)19/h4-5,7-8,11H,6,9-10H2,1-3H3
InChIKeySCYLJOVZJWPJQW-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.06
Rot. Bonds5

About 4-methyl-1,1-dioxo-2-(3-propan-2-yloxypropyl)-1λ6,2,4-benzothiadiazin-3-one

4-methyl-1,1-dioxo-2-(3-propan-2-yloxypropyl)-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 125420449) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-methyl-1,1-dioxo-2-(3-propan-2-yloxypropyl)-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-methyl-1,1-dioxo-2-(3-propan-2-yloxypropyl)-1λ6,2,4-benzothiadiazin-3-one
PubChem CID125420449
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-methyl-1,1-dioxo-2-(3-propan-2-yloxypropyl)-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(C)OCCCN1C(=O)N(C)c2ccccc2S1(=O)=O
InChIInChI=1S/C14H20N2O4S/c1-11(2)20-10-6-9-16-14(17)15(3)12-7-4-5-8-13(12)21(16,18)19/h4-5,7-8,11H,6,9-10H2,1-3H3
InChIKeySCYLJOVZJWPJQW-UHFFFAOYSA-N
XLogP2.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,1-dioxo-2-(3-propan-2-yloxypropyl)-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-methyl-1,1-dioxo-2-(3-propan-2-yloxypropyl)-1λ6,2,4-benzothiadiazin-3-one (CID 125420449) is 4-methyl-1,1-dioxo-2-(3-propan-2-yloxypropyl)-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-methyl-1,1-dioxo-2-(3-propan-2-yloxypropyl)-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-methyl-1,1-dioxo-2-(3-propan-2-yloxypropyl)-1λ6,2,4-benzothiadiazin-3-one is CC(C)OCCCN1C(=O)N(C)c2ccccc2S1(=O)=O.
What is the InChIKey of 4-methyl-1,1-dioxo-2-(3-propan-2-yloxypropyl)-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is SCYLJOVZJWPJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-11(2)20-10-6-9-16-14(17)15(3)12-7-4-5-8-13(12)21(16,18)19/h4-5,7-8,11H,6,9-10H2,1-3H3.
What are the key properties of 4-methyl-1,1-dioxo-2-(3-propan-2-yloxypropyl)-1λ6,2,4-benzothiadiazin-3-one?
4-methyl-1,1-dioxo-2-(3-propan-2-yloxypropyl)-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 312.39 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1-dioxo-2-(3-propan-2-yloxypropyl)-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 125420449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).