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

C22H28ClN3O4S2 — CID 44928240

IUPACN-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
SMILESCCOc1cccc2sc(N(CCN(C)C)C(=O)c3cccc(S(=O)(=O)CC)c3)nc12.Cl
InChIInChI=1S/C22H27N3O4S2.ClH/c1-5-29-18-11-8-12-19-20(18)23-22(30-19)25(14-13-24(3)4)21(26)16-9-7-10-17(15-16)31(27,28)6-2;/h7-12,15H,5-6,13-14H2,1-4H3;1H
InChIKeyQMWCOWQFDUPJMS-UHFFFAOYSA-N
MW498.07 g/mol
LogP4.12
Rot. Bonds9

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

N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride (PubChem CID 44928240) has the molecular formula C22H28ClN3O4S2 and a molecular weight of 498.07 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
PubChem CID44928240
Molecular FormulaC22H28ClN3O4S2
Molecular Weight498.07 g/mol
Exact Mass497.12
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
SMILESCCOc1cccc2sc(N(CCN(C)C)C(=O)c3cccc(S(=O)(=O)CC)c3)nc12.Cl
InChIInChI=1S/C22H27N3O4S2.ClH/c1-5-29-18-11-8-12-19-20(18)23-22(30-19)25(14-13-24(3)4)21(26)16-9-7-10-17(15-16)31(27,28)6-2;/h7-12,15H,5-6,13-14H2,1-4H3;1H
InChIKeyQMWCOWQFDUPJMS-UHFFFAOYSA-N
XLogP4.12
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44932040
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride
CID 18577283
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7507970
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide;hydrochloride
CID 44923763
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide;hydrochloride
CID 44923755
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
CID 44928239
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 18577366
4-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923728
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
CID 44930329
N-[3-(dimethylamino)propyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44931910
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-phenylbenzamide;hydrochloride
CID 44923734
N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18564010

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride (CID 44928240) is N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride is CCOc1cccc2sc(N(CCN(C)C)C(=O)c3cccc(S(=O)(=O)CC)c3)nc12.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
The InChIKey is QMWCOWQFDUPJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2.ClH/c1-5-29-18-11-8-12-19-20(18)23-22(30-19)25(14-13-24(3)4)21(26)16-9-7-10-17(15-16)31(27,28)6-2;/h7-12,15H,5-6,13-14H2,1-4H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride has a molecular weight of 498.07 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44928240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).