N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide

C21H13ClF4N2O3S — CID 50746355

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
SMILESO=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H13ClF4N2O3S/c22-16-7-5-12(21(24,25)26)9-17(16)27-20(29)11-28-18-8-6-13(23)10-15(18)14-3-1-2-4-19(14)32(28,30)31/h1-10H,11H2,(H,27,29)
InChIKeyAUAYEUWOOJMIJR-UHFFFAOYSA-N
MW484.86 g/mol
LogP5.31
Rot. Bonds3

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide (PubChem CID 50746355) has the molecular formula C21H13ClF4N2O3S and a molecular weight of 484.86 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
PubChem CID50746355
Molecular FormulaC21H13ClF4N2O3S
Molecular Weight484.86 g/mol
Exact Mass484.03
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
SMILESO=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H13ClF4N2O3S/c22-16-7-5-12(21(24,25)26)9-17(16)27-20(29)11-28-18-8-6-13(23)10-15(18)14-3-1-2-4-19(14)32(28,30)31/h1-10H,11H2,(H,27,29)
InChIKeyAUAYEUWOOJMIJR-UHFFFAOYSA-N
XLogP5.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.86
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide 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

methyl 4-chloro-3-[[2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]benzoate
CID 28592053
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-methylbutyl)acetamide
CID 50746360
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide
CID 92642741
2-[[2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 92642774
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 43954874
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 43882888
N-[1-(dimethylamino)butan-2-yl]-2-[3-fluoro-5,5-dioxo-9-(trifluoromethyl)benzo[c][2,1]benzothiazin-6-yl]acetamide
CID 166133013
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 92646681
2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 99950553
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 17265299
2-(azepan-1-yl)-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 722242
2-(9-chloro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 28592043

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide (CID 50746355) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide is O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
The InChIKey is AUAYEUWOOJMIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF4N2O3S/c22-16-7-5-12(21(24,25)26)9-17(16)27-20(29)11-28-18-8-6-13(23)10-15(18)14-3-1-2-4-19(14)32(28,30)31/h1-10H,11H2,(H,27,29).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide has a molecular weight of 484.86 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(9-fluoro-5,5-dioxobenzo[c][1,2]benzothiazin-6-yl)acetamide is sourced from PubChem (CID 50746355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).