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

C19H21N3O3S — CID 22588521

IUPAC3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide
SMILESCc1ccc(CCNC(=O)CCC2=NS(=O)(=O)c3ccccc3N2)cc1
InChIInChI=1S/C19H21N3O3S/c1-14-6-8-15(9-7-14)12-13-20-19(23)11-10-18-21-16-4-2-3-5-17(16)26(24,25)22-18/h2-9H,10-13H2,1H3,(H,20,23)(H,21,22)
InChIKeyTXFHMUXMISCQTL-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.65
Rot. Bonds6

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

3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide (PubChem CID 22588521) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide
PubChem CID22588521
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide
SMILESCc1ccc(CCNC(=O)CCC2=NS(=O)(=O)c3ccccc3N2)cc1
InChIInChI=1S/C19H21N3O3S/c1-14-6-8-15(9-7-14)12-13-20-19(23)11-10-18-21-16-4-2-3-5-17(16)26(24,25)22-18/h2-9H,10-13H2,1H3,(H,20,23)(H,21,22)
InChIKeyTXFHMUXMISCQTL-UHFFFAOYSA-N
XLogP2.65
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-(2-phenylethyl)butanamide
CID 126479089
N-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
CID 20902312
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-(2-methylpropyl)propanamide
CID 20921954
4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-N-(3-methoxypropyl)butanamide
CID 15996356
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[3-(N-ethylanilino)propyl]propanamide
CID 45499127
(3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide
CID 42585078
(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
CID 92715060
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-(3-methylphenyl)butanamide
CID 22588518
3-(2-chloroethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 3532338
N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
CID 22588942
N-(2,6-dimethylphenyl)-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
CID 22588773
3-(2-aminophenyl)-N-[2-(4-methylphenyl)ethyl]propanamide
CID 120610880

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide?
The IUPAC name of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide (CID 22588521) is 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide?
The canonical SMILES for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide is Cc1ccc(CCNC(=O)CCC2=NS(=O)(=O)c3ccccc3N2)cc1.
What is the InChIKey of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide?
The InChIKey is TXFHMUXMISCQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-14-6-8-15(9-7-14)12-13-20-19(23)11-10-18-21-16-4-2-3-5-17(16)26(24,25)22-18/h2-9H,10-13H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide?
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide has a molecular weight of 371.46 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide is sourced from PubChem (CID 22588521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).