N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride

C22H23ClF3N3O4S2 — CID 44947920

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCS(=O)(=O)c1ccc2nc(N(CCN3CCOCC3)C(=O)c3cccc(C(F)(F)F)c3)sc2c1.Cl
InChIInChI=1S/C22H22F3N3O4S2.ClH/c1-34(30,31)17-5-6-18-19(14-17)33-21(26-18)28(8-7-27-9-11-32-12-10-27)20(29)15-3-2-4-16(13-15)22(23,24)25;/h2-6,13-14H,7-12H2,1H3;1H
InChIKeyFUFPYSLUQXSKRT-UHFFFAOYSA-N
MW550.02 g/mol
LogP4.12
Rot. Bonds6

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 44947920) has the molecular formula C22H23ClF3N3O4S2 and a molecular weight of 550.02 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID44947920
Molecular FormulaC22H23ClF3N3O4S2
Molecular Weight550.02 g/mol
Exact Mass549.08
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCS(=O)(=O)c1ccc2nc(N(CCN3CCOCC3)C(=O)c3cccc(C(F)(F)F)c3)sc2c1.Cl
InChIInChI=1S/C22H22F3N3O4S2.ClH/c1-34(30,31)17-5-6-18-19(14-17)33-21(26-18)28(8-7-27-9-11-32-12-10-27)20(29)15-3-2-4-16(13-15)22(23,24)25;/h2-6,13-14H,7-12H2,1H3;1H
InChIKeyFUFPYSLUQXSKRT-UHFFFAOYSA-N
XLogP4.12
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.02
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138171
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide;hydrochloride
CID 44947891
3,4-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278621
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278552
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride
CID 44947948
methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride
CID 44947936
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
CID 29071519
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 18581814
methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate
CID 29278634
N-(5-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride
CID 44933125
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(trifluoromethyl)benzamide
CID 29073804
N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071438

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride (CID 44947920) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride is CS(=O)(=O)c1ccc2nc(N(CCN3CCOCC3)C(=O)c3cccc(C(F)(F)F)c3)sc2c1.Cl.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is FUFPYSLUQXSKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S2.ClH/c1-34(30,31)17-5-6-18-19(14-17)33-21(26-18)28(8-7-27-9-11-32-12-10-27)20(29)15-3-2-4-16(13-15)22(23,24)25;/h2-6,13-14H,7-12H2,1H3;1H.
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 550.02 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 44947920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).