N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride

C22H26Cl2N4O4S2 — CID 44894345

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(Cl)cc2s1.Cl
InChIInChI=1S/C22H25ClN4O4S2.ClH/c1-25(2)9-10-27(22-24-19-8-5-17(23)15-20(19)32-22)21(28)16-3-6-18(7-4-16)33(29,30)26-11-13-31-14-12-26;/h3-8,15H,9-14H2,1-2H3;1H
InChIKeyXLDXJSWKQPBROH-UHFFFAOYSA-N
MW545.51 g/mol
LogP3.60
Rot. Bonds7

About N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride (PubChem CID 44894345) has the molecular formula C22H26Cl2N4O4S2 and a molecular weight of 545.51 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
PubChem CID44894345
Molecular FormulaC22H26Cl2N4O4S2
Molecular Weight545.51 g/mol
Exact Mass544.08
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(Cl)cc2s1.Cl
InChIInChI=1S/C22H25ClN4O4S2.ClH/c1-25(2)9-10-27(22-24-19-8-5-17(23)15-20(19)32-22)21(28)16-3-6-18(7-4-16)33(29,30)26-11-13-31-14-12-26;/h3-8,15H,9-14H2,1-2H3;1H
InChIKeyXLDXJSWKQPBROH-UHFFFAOYSA-N
XLogP3.60
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44947631
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44923281
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 18563741
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44929889
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 94865236
ethyl 4-[4-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(dimethylamino)ethyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 24892155
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43958608
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44932418
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43963541
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43959420
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43959218
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 44923337

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride (CID 44894345) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride is CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccc(Cl)cc2s1.Cl.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
The InChIKey is XLDXJSWKQPBROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4S2.ClH/c1-25(2)9-10-27(22-24-19-8-5-17(23)15-20(19)32-22)21(28)16-3-6-18(7-4-16)33(29,30)26-11-13-31-14-12-26;/h3-8,15H,9-14H2,1-2H3;1H.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride has a molecular weight of 545.51 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44894345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).