1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one

C17H18N2O3S — CID 2825491

IUPAC1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one
SMILESCC(C)N1C(=O)c2ccccc2N(Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C17H18N2O3S/c1-13(2)19-17(20)15-10-6-7-11-16(15)18(23(19,21)22)12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3
InChIKeyNURFFHYACRKCDT-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.80
Rot. Bonds3

About 1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one

1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one (PubChem CID 2825491) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one.

Molecular Properties

Compound Name1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one
PubChem CID2825491
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one
SMILESCC(C)N1C(=O)c2ccccc2N(Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C17H18N2O3S/c1-13(2)19-17(20)15-10-6-7-11-16(15)18(23(19,21)22)12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3
InChIKeyNURFFHYACRKCDT-UHFFFAOYSA-N
XLogP2.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one?
The IUPAC name of 1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one (CID 2825491) is 1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one.
What is the SMILES notation for 1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one?
The canonical SMILES for 1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one is CC(C)N1C(=O)c2ccccc2N(Cc2ccccc2)S1(=O)=O.
What is the InChIKey of 1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one?
The InChIKey is NURFFHYACRKCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-13(2)19-17(20)15-10-6-7-11-16(15)18(23(19,21)22)12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3.
What are the key properties of 1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one?
1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one has a molecular weight of 330.41 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one is sourced from PubChem (CID 2825491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).