N-(1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

C23H29ClN4O4S2 — CID 44899563

IUPACN-(1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)cc1.Cl
InChIInChI=1S/C23H28N4O4S2.ClH/c1-25(2)33(29,30)19-10-8-18(9-11-19)22(28)27(13-5-12-26-14-16-31-17-15-26)23-24-20-6-3-4-7-21(20)32-23;/h3-4,6-11H,5,12-17H2,1-2H3;1H
InChIKeyDYWOLLBQZBPHAA-UHFFFAOYSA-N
MW525.10 g/mol
LogP3.34
Rot. Bonds8

About N-(1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride

N-(1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (PubChem CID 44899563) has the molecular formula C23H29ClN4O4S2 and a molecular weight of 525.10 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
PubChem CID44899563
Molecular FormulaC23H29ClN4O4S2
Molecular Weight525.10 g/mol
Exact Mass524.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)cc1.Cl
InChIInChI=1S/C23H28N4O4S2.ClH/c1-25(2)33(29,30)19-10-8-18(9-11-19)22(28)27(13-5-12-26-14-16-31-17-15-26)23-24-20-6-3-4-7-21(20)32-23;/h3-4,6-11H,5,12-17H2,1-2H3;1H
InChIKeyDYWOLLBQZBPHAA-UHFFFAOYSA-N
XLogP3.34
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.10
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934249
N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998467
N-(1,3-benzothiazol-2-yl)-4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998457
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44934172
N-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide;hydrochloride
CID 44934229
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998940
N-(1,3-benzothiazol-2-yl)-2-methylsulfanyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934267
4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999090
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44935045
4-(dipropylsulfamoyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998861
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999891
N-(6-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide
CID 43998812

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride (CID 44899563) is N-(1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is CN(C)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)cc1.Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
The InChIKey is DYWOLLBQZBPHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S2.ClH/c1-25(2)33(29,30)19-10-8-18(9-11-19)22(28)27(13-5-12-26-14-16-31-17-15-26)23-24-20-6-3-4-7-21(20)32-23;/h3-4,6-11H,5,12-17H2,1-2H3;1H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride?
N-(1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride has a molecular weight of 525.10 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride is sourced from PubChem (CID 44899563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).