N-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide

C18H15ClF3N3O3S — CID 46279843

IUPACN-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide
SMILESO=C(CCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1)NCc1ccccc1Cl
InChIInChI=1S/C18H15ClF3N3O3S/c19-13-4-2-1-3-11(13)10-23-17(26)8-7-16-24-14-9-12(18(20,21)22)5-6-15(14)29(27,28)25-16/h1-6,9H,7-8,10H2,(H,23,26)(H,24,25)
InChIKeyONMWUEJIOAAXHP-UHFFFAOYSA-N
MW445.85 g/mol
LogP3.97
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide

N-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide (PubChem CID 46279843) has the molecular formula C18H15ClF3N3O3S and a molecular weight of 445.85 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide
PubChem CID46279843
Molecular FormulaC18H15ClF3N3O3S
Molecular Weight445.85 g/mol
Exact Mass445.05
IUPAC NameN-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide
SMILESO=C(CCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1)NCc1ccccc1Cl
InChIInChI=1S/C18H15ClF3N3O3S/c19-13-4-2-1-3-11(13)10-23-17(26)8-7-16-24-14-9-12(18(20,21)22)5-6-15(14)29(27,28)25-16/h1-6,9H,7-8,10H2,(H,23,26)(H,24,25)
InChIKeyONMWUEJIOAAXHP-UHFFFAOYSA-N
XLogP3.97
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.85
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 20921929
3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-(4-phenylbutan-2-yl)propanamide
CID 46369350
N-[(2-chlorophenyl)methyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
CID 46274970
3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 22588717
1-[(2-chlorophenyl)methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17087720
N-[(2-chlorophenyl)methyl]-2-[(7-fluoro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)sulfanyl]acetamide
CID 16823442
3-[N-acetyl-3-(trifluoromethyl)anilino]-N-[(2-chlorophenyl)methyl]propanamide
CID 113130437
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-(2-methylpropyl)propanamide
CID 20921954
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 46279820
3-chloro-N-[(2-chlorophenyl)methyl]propanamide
CID 17126907
4-amino-N-[(2-chlorophenyl)methyl]butanamide
CID 22692149
N-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 135159119

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide (CID 46279843) is N-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide is O=C(CCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide?
The InChIKey is ONMWUEJIOAAXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O3S/c19-13-4-2-1-3-11(13)10-23-17(26)8-7-16-24-14-9-12(18(20,21)22)5-6-15(14)29(27,28)25-16/h1-6,9H,7-8,10H2,(H,23,26)(H,24,25).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide?
N-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide has a molecular weight of 445.85 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propanamide is sourced from PubChem (CID 46279843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).