N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride

C22H28ClN3O3S2 — CID 44928441

IUPACN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride
SMILESCCS(=O)(=O)c1ccccc1C(=O)N(CCN(C)C)c1nc2c(C)ccc(C)c2s1.Cl
InChIInChI=1S/C22H27N3O3S2.ClH/c1-6-30(27,28)18-10-8-7-9-17(18)21(26)25(14-13-24(4)5)22-23-19-15(2)11-12-16(3)20(19)29-22;/h7-12H,6,13-14H2,1-5H3;1H
InChIKeyIMGIIJFRRJZUCN-UHFFFAOYSA-N
MW482.07 g/mol
LogP4.34
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride (PubChem CID 44928441) has the molecular formula C22H28ClN3O3S2 and a molecular weight of 482.07 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride
PubChem CID44928441
Molecular FormulaC22H28ClN3O3S2
Molecular Weight482.07 g/mol
Exact Mass481.13
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride
SMILESCCS(=O)(=O)c1ccccc1C(=O)N(CCN(C)C)c1nc2c(C)ccc(C)c2s1.Cl
InChIInChI=1S/C22H27N3O3S2.ClH/c1-6-30(27,28)18-10-8-7-9-17(18)21(26)25(14-13-24(4)5)22-23-19-15(2)11-12-16(3)20(19)29-22;/h7-12H,6,13-14H2,1-5H3;1H
InChIKeyIMGIIJFRRJZUCN-UHFFFAOYSA-N
XLogP4.34
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.07
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide;hydrochloride
CID 44928540
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 41046521
N-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44927871
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride
CID 44928449
N-[2-(diethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-methylsulfanylbenzamide
CID 41046545
N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44931851
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41046769
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methylbenzamide;hydrochloride
CID 44924424
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
CID 44928444
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-2-phenoxybenzamide
CID 41344629
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41046065
4-[cyclopropyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41364676

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride (CID 44928441) is N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride is CCS(=O)(=O)c1ccccc1C(=O)N(CCN(C)C)c1nc2c(C)ccc(C)c2s1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride?
The InChIKey is IMGIIJFRRJZUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2.ClH/c1-6-30(27,28)18-10-8-7-9-17(18)21(26)25(14-13-24(4)5)22-23-19-15(2)11-12-16(3)20(19)29-22;/h7-12H,6,13-14H2,1-5H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride has a molecular weight of 482.07 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44928441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).