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

C23H27N3O4S3 — CID 29277985

IUPAC3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(SC)cccc3s2)c1
InChIInChI=1S/C23H27N3O4S3/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
InChIKeyKQJIIOIVVVTKNF-UHFFFAOYSA-N
MW505.69 g/mol
LogP3.79
Rot. Bonds8

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

3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 29277985) has the molecular formula C23H27N3O4S3 and a molecular weight of 505.69 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID29277985
Molecular FormulaC23H27N3O4S3
Molecular Weight505.69 g/mol
Exact Mass505.12
IUPAC Name3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(SC)cccc3s2)c1
InChIInChI=1S/C23H27N3O4S3/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
InChIKeyKQJIIOIVVVTKNF-UHFFFAOYSA-N
XLogP3.79
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 53.79
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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44946721
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
3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29271025
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 18583478
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-ethylsulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138820
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29277849
4-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44946611
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-phenylbenzamide;hydrochloride
CID 44946619
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?
The IUPAC name of 3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide (CID 29277985) is 3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide is CCS(=O)(=O)c1cccc(C(=O)N(CCN2CCOCC2)c2nc3c(SC)cccc3s2)c1.
What is the InChIKey of 3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is KQJIIOIVVVTKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S3/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.
What are the key properties of 3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide?
3-ethylsulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 505.69 g/mol, XLogP of 3.79, 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 is sourced from PubChem (CID 29277985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).