3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide

C21H26N4O3S — CID 45499127

IUPAC3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide
SMILESCCN(CCCNC(=O)CCC1=NS(=O)(=O)c2ccccc2N1)c1ccccc1
InChIInChI=1S/C21H26N4O3S/c1-2-25(17-9-4-3-5-10-17)16-8-15-22-21(26)14-13-20-23-18-11-6-7-12-19(18)29(27,28)24-20/h3-7,9-12H,2,8,13-16H2,1H3,(H,22,26)(H,23,24)
InChIKeyARRDMEXGYYOLRQ-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.01
Rot. Bonds9

About 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide

3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide (PubChem CID 45499127) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide.

Molecular Properties

Compound Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide
PubChem CID45499127
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide
SMILESCCN(CCCNC(=O)CCC1=NS(=O)(=O)c2ccccc2N1)c1ccccc1
InChIInChI=1S/C21H26N4O3S/c1-2-25(17-9-4-3-5-10-17)16-8-15-22-21(26)14-13-20-23-18-11-6-7-12-19(18)29(27,28)24-20/h3-7,9-12H,2,8,13-16H2,1H3,(H,22,26)(H,23,24)
InChIKeyARRDMEXGYYOLRQ-UHFFFAOYSA-N
XLogP3.01
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide?
The IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide (CID 45499127) is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide.
What is the SMILES notation for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide?
The canonical SMILES for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide is CCN(CCCNC(=O)CCC1=NS(=O)(=O)c2ccccc2N1)c1ccccc1.
What is the InChIKey of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide?
The InChIKey is ARRDMEXGYYOLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-2-25(17-9-4-3-5-10-17)16-8-15-22-21(26)14-13-20-23-18-11-6-7-12-19(18)29(27,28)24-20/h3-7,9-12H,2,8,13-16H2,1H3,(H,22,26)(H,23,24).
What are the key properties of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide?
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide has a molecular weight of 414.53 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide is sourced from PubChem (CID 45499127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).