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

C24H32ClN3O4S2 — CID 44927979

IUPACN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCN(CC)CC)C(=O)CS(=O)(=O)c3ccc(C)cc3)sc2c1.Cl
InChIInChI=1S/C24H31N3O4S2.ClH/c1-5-26(6-2)14-15-27(23(28)17-33(29,30)20-11-8-18(4)9-12-20)24-25-21-13-10-19(31-7-3)16-22(21)32-24;/h8-13,16H,5-7,14-15,17H2,1-4H3;1H
InChIKeyYNFJDJQXNWTHSD-UHFFFAOYSA-N
MW526.12 g/mol
LogP4.57
Rot. Bonds11

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

N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride (PubChem CID 44927979) has the molecular formula C24H32ClN3O4S2 and a molecular weight of 526.12 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
PubChem CID44927979
Molecular FormulaC24H32ClN3O4S2
Molecular Weight526.12 g/mol
Exact Mass525.15
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
SMILESCCOc1ccc2nc(N(CCN(CC)CC)C(=O)CS(=O)(=O)c3ccc(C)cc3)sc2c1.Cl
InChIInChI=1S/C24H31N3O4S2.ClH/c1-5-26(6-2)14-15-27(23(28)17-33(29,30)20-11-8-18(4)9-12-20)24-25-21-13-10-19(31-7-3)16-22(21)32-24;/h8-13,16H,5-7,14-15,17H2,1-4H3;1H
InChIKeyYNFJDJQXNWTHSD-UHFFFAOYSA-N
XLogP4.57
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.12
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928013
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide
CID 41321105
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-ethoxy-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide;hydrochloride
CID 44925298
2-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44928108
N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
CID 41272759
4-acetyl-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925219
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-naphthalen-1-ylacetamide;hydrochloride
CID 44925271
N-[2-(diethylamino)ethyl]-4-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44927961
2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41045480
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide;hydrochloride
CID 16808536
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride
CID 44925293

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride (CID 44927979) is N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride is CCOc1ccc2nc(N(CCN(CC)CC)C(=O)CS(=O)(=O)c3ccc(C)cc3)sc2c1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride?
The InChIKey is YNFJDJQXNWTHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S2.ClH/c1-5-26(6-2)14-15-27(23(28)17-33(29,30)20-11-8-18(4)9-12-20)24-25-21-13-10-19(31-7-3)16-22(21)32-24;/h8-13,16H,5-7,14-15,17H2,1-4H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride has a molecular weight of 526.12 g/mol, XLogP of 4.57, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride is sourced from PubChem (CID 44927979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).