N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide

C22H27N3O4S2 — CID 41045834

IUPACN-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
SMILESCCOc1cccc2sc(N(CCN(C)C)C(=O)CS(=O)(=O)c3ccc(C)cc3)nc12
InChIInChI=1S/C22H27N3O4S2/c1-5-29-18-7-6-8-19-21(18)23-22(30-19)25(14-13-24(3)4)20(26)15-31(27,28)17-11-9-16(2)10-12-17/h6-12H,5,13-15H2,1-4H3
InChIKeyIHLAFAGYBDVQHU-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.37
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide

N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide (PubChem CID 41045834) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
PubChem CID41045834
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC NameN-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
SMILESCCOc1cccc2sc(N(CCN(C)C)C(=O)CS(=O)(=O)c3ccc(C)cc3)nc12
InChIInChI=1S/C22H27N3O4S2/c1-5-29-18-7-6-8-19-21(18)23-22(30-19)25(14-13-24(3)4)20(26)15-31(27,28)17-11-9-16(2)10-12-17/h6-12H,5,13-15H2,1-4H3
InChIKeyIHLAFAGYBDVQHU-UHFFFAOYSA-N
XLogP3.37
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928231
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41321170
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928130
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide;hydrochloride
CID 18577283
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide
CID 43985934
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44932188
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide;hydrochloride
CID 44928240
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 7507970
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)acetamide
CID 43961640
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 7508013
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 43960722
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928333

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide (CID 41045834) is N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide is CCOc1cccc2sc(N(CCN(C)C)C(=O)CS(=O)(=O)c3ccc(C)cc3)nc12.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide?
The InChIKey is IHLAFAGYBDVQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-5-29-18-7-6-8-19-21(18)23-22(30-19)25(14-13-24(3)4)20(26)15-31(27,28)17-11-9-16(2)10-12-17/h6-12H,5,13-15H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide?
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide has a molecular weight of 461.61 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 41045834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).