N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride

C22H27Cl2N3O3S2 — CID 44929284

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2c(C)cc(Cl)cc2s1.Cl
InChIInChI=1S/C22H26ClN3O3S2.ClH/c1-5-25(6-2)11-12-26(21(27)16-7-9-18(10-8-16)31(4,28)29)22-24-20-15(3)13-17(23)14-19(20)30-22;/h7-10,13-14H,5-6,11-12H2,1-4H3;1H
InChIKeyKOBBTOOAGSTKKD-UHFFFAOYSA-N
MW516.52 g/mol
LogP5.07
Rot. Bonds8

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride (PubChem CID 44929284) has the molecular formula C22H27Cl2N3O3S2 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
PubChem CID44929284
Molecular FormulaC22H27Cl2N3O3S2
Molecular Weight516.52 g/mol
Exact Mass515.09
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2c(C)cc(Cl)cc2s1.Cl
InChIInChI=1S/C22H26ClN3O3S2.ClH/c1-5-25(6-2)11-12-26(21(27)16-7-9-18(10-8-16)31(4,28)29)22-24-20-15(3)13-17(23)14-19(20)30-22;/h7-10,13-14H,5-6,11-12H2,1-4H3;1H
InChIKeyKOBBTOOAGSTKKD-UHFFFAOYSA-N
XLogP5.07
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43963169
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43963117
4-[benzyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43963166
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29159639
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide
CID 41046883
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43963148
3-bromo-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43963111
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]acetamide;hydrochloride
CID 44929147
4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44928985
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide;hydrochloride
CID 44929268
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylsulfonylphenyl)acetamide;hydrochloride
CID 44929145
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methylsulfonylbenzamide
CID 25319124

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride (CID 44929284) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2c(C)cc(Cl)cc2s1.Cl.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride?
The InChIKey is KOBBTOOAGSTKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S2.ClH/c1-5-25(6-2)11-12-26(21(27)16-7-9-18(10-8-16)31(4,28)29)22-24-20-15(3)13-17(23)14-19(20)30-22;/h7-10,13-14H,5-6,11-12H2,1-4H3;1H.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride has a molecular weight of 516.52 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44929284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).