N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide

C18H15F3N2O4S2 — CID 55567700

IUPACN-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide
SMILESCOCCN(C(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C18H15F3N2O4S2/c1-27-11-10-23(17-22-14-4-2-3-5-15(14)28-17)16(24)12-6-8-13(9-7-12)29(25,26)18(19,20)21/h2-9H,10-11H2,1H3
InChIKeyVQUAYABZPYRLPR-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.88
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide

N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide (PubChem CID 55567700) has the molecular formula C18H15F3N2O4S2 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide
PubChem CID55567700
Molecular FormulaC18H15F3N2O4S2
Molecular Weight444.46 g/mol
Exact Mass444.04
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide
SMILESCOCCN(C(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1)c1nc2ccccc2s1
InChIInChI=1S/C18H15F3N2O4S2/c1-27-11-10-23(17-22-14-4-2-3-5-15(14)28-17)16(24)12-6-8-13(9-7-12)29(25,26)18(19,20)21/h2-9H,10-11H2,1H3
InChIKeyVQUAYABZPYRLPR-UHFFFAOYSA-N
XLogP3.88
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide 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

N-(1,3-benzothiazol-2-yl)-3-(diethylsulfamoyl)-4-methoxy-N-(2-methoxyethyl)benzamide
CID 55546277
N-(1,3-benzothiazol-2-yl)-2-chloro-5-(diethylsulfamoyl)-N-(2-methoxyethyl)benzamide
CID 55545478
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
CID 44927861
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide
CID 7580125
N-(1,3-benzothiazol-2-yl)-4-(difluoromethylsulfonyl)-N-ethylbenzamide
CID 18193276
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)benzamide;hydrochloride
CID 44922718
N-(1,3-benzothiazol-2-yl)-2-tert-butylsulfanyl-N-(2-methoxyethyl)acetamide
CID 86921353
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 44922628
N-(1,3-benzothiazol-2-yl)-2-bromo-4-fluoro-N-(2-methoxyethyl)benzamide
CID 34264564
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 18576586
N-(1,3-benzothiazol-2-yl)-N-(2-phenylethyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 16592799
4-[bis(2-methoxyethyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 43958587

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide (CID 55567700) is N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide is COCCN(C(=O)c1ccc(S(=O)(=O)C(F)(F)F)cc1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide?
The InChIKey is VQUAYABZPYRLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4S2/c1-27-11-10-23(17-22-14-4-2-3-5-15(14)28-17)16(24)12-6-8-13(9-7-12)29(25,26)18(19,20)21/h2-9H,10-11H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide?
N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide has a molecular weight of 444.46 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-4-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 55567700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).