4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline

C18H21N3O3S — CID 132591523

IUPAC4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline
SMILESCCN(CC)c1ccc(C2=NS(=O)(=O)c3ccccc3N2)c(OC)c1
InChIInChI=1S/C18H21N3O3S/c1-4-21(5-2)13-10-11-14(16(12-13)24-3)18-19-15-8-6-7-9-17(15)25(22,23)20-18/h6-12H,4-5H2,1-3H3,(H,19,20)
InChIKeyRQNYWJQJQBBDHC-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.10
Rot. Bonds5

About 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline

4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline (PubChem CID 132591523) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline.

Molecular Properties

Compound Name4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline
PubChem CID132591523
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline
SMILESCCN(CC)c1ccc(C2=NS(=O)(=O)c3ccccc3N2)c(OC)c1
InChIInChI=1S/C18H21N3O3S/c1-4-21(5-2)13-10-11-14(16(12-13)24-3)18-19-15-8-6-7-9-17(15)25(22,23)20-18/h6-12H,4-5H2,1-3H3,(H,19,20)
InChIKeyRQNYWJQJQBBDHC-UHFFFAOYSA-N
XLogP3.10
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline?
The IUPAC name of 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline (CID 132591523) is 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline.
What is the SMILES notation for 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline?
The canonical SMILES for 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline is CCN(CC)c1ccc(C2=NS(=O)(=O)c3ccccc3N2)c(OC)c1.
What is the InChIKey of 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline?
The InChIKey is RQNYWJQJQBBDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-4-21(5-2)13-10-11-14(16(12-13)24-3)18-19-15-8-6-7-9-17(15)25(22,23)20-18/h6-12H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline?
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline has a molecular weight of 359.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline is sourced from PubChem (CID 132591523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).