N-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C21H26ClN3O3S2 — CID 44927871

IUPACN-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCS(=O)(=O)c1ccccc1C(=O)N(CCN(C)C)c1nc2ccc(C)cc2s1.Cl
InChIInChI=1S/C21H25N3O3S2.ClH/c1-5-29(26,27)19-9-7-6-8-16(19)20(25)24(13-12-23(3)4)21-22-17-11-10-15(2)14-18(17)28-21;/h6-11,14H,5,12-13H2,1-4H3;1H
InChIKeyNBQYGFLRDAVYTK-UHFFFAOYSA-N
MW468.04 g/mol
LogP4.03
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44927871) has the molecular formula C21H26ClN3O3S2 and a molecular weight of 468.04 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44927871
Molecular FormulaC21H26ClN3O3S2
Molecular Weight468.04 g/mol
Exact Mass467.11
IUPAC NameN-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCS(=O)(=O)c1ccccc1C(=O)N(CCN(C)C)c1nc2ccc(C)cc2s1.Cl
InChIInChI=1S/C21H25N3O3S2.ClH/c1-5-29(26,27)19-9-7-6-8-16(19)20(25)24(13-12-23(3)4)21-22-17-11-10-15(2)14-18(17)28-21;/h6-11,14H,5,12-13H2,1-4H3;1H
InChIKeyNBQYGFLRDAVYTK-UHFFFAOYSA-N
XLogP4.03
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44931851
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 41044932
N-[3-(dimethylamino)propyl]-2-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41045088
N-[2-(dimethylamino)ethyl]-2,5-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922926
N-[3-(dimethylamino)propyl]-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929609
dimethyl-[2-[(6-methyl-1,3-benzothiazol-2-yl)-(2-methylsulfonylbenzoyl)amino]ethyl]azanium
CID 7580128
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide;hydrochloride
CID 44931867
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methylsulfonylbenzamide
CID 41045379
N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide;hydrochloride
CID 44929614
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride
CID 44928441
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195
N-[2-(dimethylamino)ethyl]-2-methylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18577251

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44927871) is N-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCS(=O)(=O)c1ccccc1C(=O)N(CCN(C)C)c1nc2ccc(C)cc2s1.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is NBQYGFLRDAVYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2.ClH/c1-5-29(26,27)19-9-7-6-8-16(19)20(25)24(13-12-23(3)4)21-22-17-11-10-15(2)14-18(17)28-21;/h6-11,14H,5,12-13H2,1-4H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 468.04 g/mol, XLogP of 4.03, 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]-2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44927871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).