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

C22H27Cl2N3O3S2 — CID 44928013

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CS(=O)(=O)c1ccc(C)cc1)c1nc2ccc(Cl)cc2s1.Cl
InChIInChI=1S/C22H26ClN3O3S2.ClH/c1-4-25(5-2)12-13-26(22-24-19-11-8-17(23)14-20(19)30-22)21(27)15-31(28,29)18-9-6-16(3)7-10-18;/h6-11,14H,4-5,12-13,15H2,1-3H3;1H
InChIKeyGTAZCGATEOMLCZ-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.83
Rot. Bonds9

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

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride (PubChem CID 44928013) has the molecular formula C22H27Cl2N3O3S2 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
PubChem CID44928013
Molecular FormulaC22H27Cl2N3O3S2
Molecular Weight516.52 g/mol
Exact Mass515.09
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CS(=O)(=O)c1ccc(C)cc1)c1nc2ccc(Cl)cc2s1.Cl
InChIInChI=1S/C22H26ClN3O3S2.ClH/c1-4-25(5-2)12-13-26(22-24-19-11-8-17(23)14-20(19)30-22)21(27)15-31(28,29)18-9-6-16(3)7-10-18;/h6-11,14H,4-5,12-13,15H2,1-3H3;1H
InChIKeyGTAZCGATEOMLCZ-UHFFFAOYSA-N
XLogP4.83
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide
CID 41321105
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44927979
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide
CID 41045269
2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41045480
3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 41044870
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]acetamide
CID 16823017
2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928108
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide
CID 43962765
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonylacetamide
CID 41045263
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41321409
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
CID 41272759
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)benzamide;hydrochloride
CID 44925420

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride (CID 44928013) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride is CCN(CC)CCN(C(=O)CS(=O)(=O)c1ccc(C)cc1)c1nc2ccc(Cl)cc2s1.Cl.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride?
The InChIKey is GTAZCGATEOMLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S2.ClH/c1-4-25(5-2)12-13-26(22-24-19-11-8-17(23)14-20(19)30-22)21(27)15-31(28,29)18-9-6-16(3)7-10-18;/h6-11,14H,4-5,12-13,15H2,1-3H3;1H.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride has a molecular weight of 516.52 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride is sourced from PubChem (CID 44928013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).