N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide

C22H27N3O3S2 — CID 41046521

IUPACN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C22H27N3O3S2/c1-6-30(27,28)18-11-9-17(10-12-18)21(26)25(14-13-24(4)5)22-23-19-15(2)7-8-16(3)20(19)29-22/h7-12H,6,13-14H2,1-5H3
InChIKeyABXLFCPDXVNBNE-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.92
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide

N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide (PubChem CID 41046521) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
PubChem CID41046521
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(C)ccc(C)c3s2)cc1
InChIInChI=1S/C22H27N3O3S2/c1-6-30(27,28)18-11-9-17(10-12-18)21(26)25(14-13-24(4)5)22-23-19-15(2)7-8-16(3)20(19)29-22/h7-12H,6,13-14H2,1-5H3
InChIKeyABXLFCPDXVNBNE-UHFFFAOYSA-N
XLogP3.92
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide;hydrochloride
CID 44928449
4-[cyclopropyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41364676
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide;hydrochloride
CID 44928441
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 18586223
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfanylbenzamide;hydrochloride
CID 44932137
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44932136
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfanylbenzamide;hydrochloride
CID 44928444
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide
CID 41046883
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride
CID 18577283
4-(dibutylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43964316
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 7510997
N-[3-(dimethylamino)propyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3,4-diethoxybenzamide
CID 43964690

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide (CID 41046521) is N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(C)ccc(C)c3s2)cc1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
The InChIKey is ABXLFCPDXVNBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-6-30(27,28)18-11-9-17(10-12-18)21(26)25(14-13-24(4)5)22-23-19-15(2)7-8-16(3)20(19)29-22/h7-12H,6,13-14H2,1-5H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
N-[2-(dimethylamino)ethyl]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide has a molecular weight of 445.61 g/mol, XLogP of 3.92, 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]-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide is sourced from PubChem (CID 41046521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).