3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride

C23H27ClFN3O6S3 — CID 44947981

IUPAC3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
SMILESCS(=O)(=O)c1ccc2nc(N(CCN3CCOCC3)C(=O)CCS(=O)(=O)c3ccc(F)cc3)sc2c1.Cl
InChIInChI=1S/C23H26FN3O6S3.ClH/c1-35(29,30)19-6-7-20-21(16-19)34-23(25-20)27(10-9-26-11-13-33-14-12-26)22(28)8-15-36(31,32)18-4-2-17(24)3-5-18;/h2-7,16H,8-15H2,1H3;1H
InChIKeyUMWOBKRDMYPPIF-UHFFFAOYSA-N
MW592.14 g/mol
LogP2.79
Rot. Bonds9

About 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride

3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride (PubChem CID 44947981) has the molecular formula C23H27ClFN3O6S3 and a molecular weight of 592.14 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
PubChem CID44947981
Molecular FormulaC23H27ClFN3O6S3
Molecular Weight592.14 g/mol
Exact Mass591.07
IUPAC Name3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
SMILESCS(=O)(=O)c1ccc2nc(N(CCN3CCOCC3)C(=O)CCS(=O)(=O)c3ccc(F)cc3)sc2c1.Cl
InChIInChI=1S/C23H26FN3O6S3.ClH/c1-35(29,30)19-6-7-20-21(16-19)34-23(25-20)27(10-9-26-11-13-33-14-12-26)22(28)8-15-36(31,32)18-4-2-17(24)3-5-18;/h2-7,16H,8-15H2,1H3;1H
InChIKeyUMWOBKRDMYPPIF-UHFFFAOYSA-N
XLogP2.79
TPSA113.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.14
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
CID 44947976
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)acetamide
CID 29138157
3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 18583022
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138171
4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
CID 44947598
4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
CID 44947595
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-(trifluoromethyl)benzamide;hydrochloride
CID 44947920
2-(4-ethylsulfanylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44948026
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 18583330
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 43998957
methyl 4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)-(2-morpholin-4-ylethyl)carbamoyl]benzoate;hydrochloride
CID 44947936

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride (CID 44947981) is 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride is CS(=O)(=O)c1ccc2nc(N(CCN3CCOCC3)C(=O)CCS(=O)(=O)c3ccc(F)cc3)sc2c1.Cl.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride?
The InChIKey is UMWOBKRDMYPPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O6S3.ClH/c1-35(29,30)19-6-7-20-21(16-19)34-23(25-20)27(10-9-26-11-13-33-14-12-26)22(28)8-15-36(31,32)18-4-2-17(24)3-5-18;/h2-7,16H,8-15H2,1H3;1H.
What are the key properties of 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride?
3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride has a molecular weight of 592.14 g/mol, XLogP of 2.79, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride is sourced from PubChem (CID 44947981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).