3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide

C22H17F3N2O3S2 — CID 100744176

IUPAC3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide
SMILESO=c1sc2cc(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H17F3N2O3S2/c23-22(24,25)17-8-4-7-16(11-17)13-26-32(29,30)18-9-10-19-20(12-18)31-21(28)27(19)14-15-5-2-1-3-6-15/h1-12,26H,13-14H2
InChIKeyBTTHJXHFSZYZDL-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.61
Rot. Bonds6

About 3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide

3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 100744176) has the molecular formula C22H17F3N2O3S2 and a molecular weight of 478.52 g/mol. Its IUPAC name is 3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide
PubChem CID100744176
Molecular FormulaC22H17F3N2O3S2
Molecular Weight478.52 g/mol
Exact Mass478.06
IUPAC Name3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide
SMILESO=c1sc2cc(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H17F3N2O3S2/c23-22(24,25)17-8-4-7-16(11-17)13-26-32(29,30)18-9-10-19-20(12-18)31-21(28)27(19)14-15-5-2-1-3-6-15/h1-12,26H,13-14H2
InChIKeyBTTHJXHFSZYZDL-UHFFFAOYSA-N
XLogP4.61
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide 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-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide
CID 100740545
3-benzyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743704
3-[(4-chlorophenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-sulfonamide
CID 100751718
3-benzyl-2-oxo-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-sulfonamide
CID 100739614
3-benzyl-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100744013
3-benzyl-N-(2,3-dimethylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100740079
3-benzyl-N-(1-methylpiperidin-4-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100743809
3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100536922
3-benzyl-2-oxo-N-(1-phenylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 133207689
3-[(4-chlorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100753902
3-benzyl-2-oxo-N-pyridin-3-yl-1,3-benzothiazole-6-sulfonamide
CID 100740511
3-benzyl-N-(4-methoxyphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100739899

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide (CID 100744176) is 3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide is O=c1sc2cc(S(=O)(=O)NCc3cccc(C(F)(F)F)c3)ccc2n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is BTTHJXHFSZYZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S2/c23-22(24,25)17-8-4-7-16(11-17)13-26-32(29,30)18-9-10-19-20(12-18)31-21(28)27(19)14-15-5-2-1-3-6-15/h1-12,26H,13-14H2.
What are the key properties of 3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide?
3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 478.52 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100744176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).