N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C23H31ClN4O3S3 — CID 44946492

IUPACN-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2c(SC)cccc2s1.Cl
InChIInChI=1S/C23H30N4O3S3.ClH/c1-6-26(7-2)15-16-27(23-24-21-19(31-5)9-8-10-20(21)32-23)22(28)17-11-13-18(14-12-17)33(29,30)25(3)4;/h8-14H,6-7,15-16H2,1-5H3;1H
InChIKeyVCHNQRKEPLUOLJ-UHFFFAOYSA-N
MW543.18 g/mol
LogP4.68
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44946492) has the molecular formula C23H31ClN4O3S3 and a molecular weight of 543.18 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44946492
Molecular FormulaC23H31ClN4O3S3
Molecular Weight543.18 g/mol
Exact Mass542.12
IUPAC NameN-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2c(SC)cccc2s1.Cl
InChIInChI=1S/C23H30N4O3S3.ClH/c1-6-26(7-2)15-16-27(23-24-21-19(31-5)9-8-10-20(21)32-23)22(28)17-11-13-18(14-12-17)33(29,30)25(3)4;/h8-14H,6-7,15-16H2,1-5H3;1H
InChIKeyVCHNQRKEPLUOLJ-UHFFFAOYSA-N
XLogP4.68
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.18
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride with MolForge

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Related Compounds

4-[butyl(methyl)sulfamoyl]-N-[2-(dimethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44946394
N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925768
N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 44946523
4-(dibutylsulfamoyl)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925852
4-[butyl(methyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926296
N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 18564010
N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 43959711
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 41045691
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfanylbenzamide;hydrochloride
CID 44928155
N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959736
N-[3-(dimethylamino)propyl]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808722
4-[bis(2-cyanoethyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926125

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44946492) is N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2c(SC)cccc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is VCHNQRKEPLUOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S3.ClH/c1-6-26(7-2)15-16-27(23-24-21-19(31-5)9-8-10-20(21)32-23)22(28)17-11-13-18(14-12-17)33(29,30)25(3)4;/h8-14H,6-7,15-16H2,1-5H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 543.18 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-(dimethylsulfamoyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44946492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).