3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

C23H28ClN3O4S3 — CID 44946721

IUPAC3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
SMILESCCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(SC)cccc3s2)c1.Cl
InChIInChI=1S/C23H27N3O4S3.ClH/c1-3-33(28,29)18-7-4-6-17(16-18)22(27)26(11-10-25-12-14-30-15-13-25)23-24-21-19(31-2)8-5-9-20(21)32-23;/h4-9,16H,3,10-15H2,1-2H3;1H
InChIKeyACJPXWWBBPLLCA-UHFFFAOYSA-N
MW542.15 g/mol
LogP4.21
Rot. Bonds8

About 3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (PubChem CID 44946721) has the molecular formula C23H28ClN3O4S3 and a molecular weight of 542.15 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
PubChem CID44946721
Molecular FormulaC23H28ClN3O4S3
Molecular Weight542.15 g/mol
Exact Mass541.09
IUPAC Name3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
SMILESCCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(SC)cccc3s2)c1.Cl
InChIInChI=1S/C23H27N3O4S3.ClH/c1-3-33(28,29)18-7-4-6-17(16-18)22(27)26(11-10-25-12-14-30-15-13-25)23-24-21-19(31-2)8-5-9-20(21)32-23;/h4-9,16H,3,10-15H2,1-2H3;1H
InChIKeyACJPXWWBBPLLCA-UHFFFAOYSA-N
XLogP4.21
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.15
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride with MolForge

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Related Compounds

3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29277985
N-(4-ethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583071
N-(4-chloro-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583107
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583478
3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29271025
4-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44946611
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138820
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-phenylbenzamide;hydrochloride
CID 44946619
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29277849
2-(benzenesulfonyl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 29277930
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide;hydrochloride
CID 44946746
N-(4-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583109

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The IUPAC name of 3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (CID 44946721) is 3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The canonical SMILES for 3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is CCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(SC)cccc3s2)c1.Cl.
What is the InChIKey of 3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The InChIKey is ACJPXWWBBPLLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S3.ClH/c1-3-33(28,29)18-7-4-6-17(16-18)22(27)26(11-10-25-12-14-30-15-13-25)23-24-21-19(31-2)8-5-9-20(21)32-23;/h4-9,16H,3,10-15H2,1-2H3;1H.
What are the key properties of 3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride has a molecular weight of 542.15 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 44946721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).