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

C23H28ClN3O6S3 — CID 44947976

IUPAC3-(benzenesulfonyl)-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)c3ccccc3)sc2c1.Cl
InChIInChI=1S/C23H27N3O6S3.ClH/c1-34(28,29)19-7-8-20-21(17-19)33-23(24-20)26(11-10-25-12-14-32-15-13-25)22(27)9-16-35(30,31)18-5-3-2-4-6-18;/h2-8,17H,9-16H2,1H3;1H
InChIKeyJABWFDJMRWVLAD-UHFFFAOYSA-N
MW574.15 g/mol
LogP2.65
Rot. Bonds9

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

3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride (PubChem CID 44947976) has the molecular formula C23H28ClN3O6S3 and a molecular weight of 574.15 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
PubChem CID44947976
Molecular FormulaC23H28ClN3O6S3
Molecular Weight574.15 g/mol
Exact Mass573.08
IUPAC Name3-(benzenesulfonyl)-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)c3ccccc3)sc2c1.Cl
InChIInChI=1S/C23H27N3O6S3.ClH/c1-34(28,29)19-7-8-20-21(17-19)33-23(24-20)26(11-10-25-12-14-32-15-13-25)22(27)9-16-35(30,31)18-5-3-2-4-6-18;/h2-8,17H,9-16H2,1H3;1H
InChIKeyJABWFDJMRWVLAD-UHFFFAOYSA-N
XLogP2.65
TPSA113.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.15
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
CID 44947981
3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 18583022
4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
CID 44947595
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenoxybenzamide;hydrochloride
CID 44947948
4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
CID 44947598
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
4-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 44947867
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 44947956
2-(4-ethylsulfanylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44948026
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide;hydrochloride
CID 44947891
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)propanamide
CID 43998957

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride?
The IUPAC name of 3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride (CID 44947976) is 3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride?
The canonical SMILES for 3-(benzenesulfonyl)-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)c3ccccc3)sc2c1.Cl.
What is the InChIKey of 3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride?
The InChIKey is JABWFDJMRWVLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S3.ClH/c1-34(28,29)19-7-8-20-21(17-19)33-23(24-20)26(11-10-25-12-14-32-15-13-25)22(27)9-16-35(30,31)18-5-3-2-4-6-18;/h2-8,17H,9-16H2,1H3;1H.
What are the key properties of 3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride?
3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride has a molecular weight of 574.15 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride is sourced from PubChem (CID 44947976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).