N-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide

C25H22N2O7S2 — CID 122666555

IUPACN-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide
SMILESCCS(=O)(=O)c1ccc(C(Oc2ccc(OC)cc2)C(=O)Nc2nc3ccc4c(c3s2)OCO4)cc1
InChIInChI=1S/C25H22N2O7S2/c1-3-36(29,30)18-10-4-15(5-11-18)21(34-17-8-6-16(31-2)7-9-17)24(28)27-25-26-19-12-13-20-22(23(19)35-25)33-14-32-20/h4-13,21H,3,14H2,1-2H3,(H,26,27,28)
InChIKeyLJYNYRFVHBEDKJ-UHFFFAOYSA-N
MW526.59 g/mol
LogP4.59
Rot. Bonds8

About N-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide

N-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide (PubChem CID 122666555) has the molecular formula C25H22N2O7S2 and a molecular weight of 526.59 g/mol. Its IUPAC name is N-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide
PubChem CID122666555
Molecular FormulaC25H22N2O7S2
Molecular Weight526.59 g/mol
Exact Mass526.09
IUPAC NameN-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide
SMILESCCS(=O)(=O)c1ccc(C(Oc2ccc(OC)cc2)C(=O)Nc2nc3ccc4c(c3s2)OCO4)cc1
InChIInChI=1S/C25H22N2O7S2/c1-3-36(29,30)18-10-4-15(5-11-18)21(34-17-8-6-16(31-2)7-9-17)24(28)27-25-26-19-12-13-20-22(23(19)35-25)33-14-32-20/h4-13,21H,3,14H2,1-2H3,(H,26,27,28)
InChIKeyLJYNYRFVHBEDKJ-UHFFFAOYSA-N
XLogP4.59
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-[4-(methyliminomethyl)phenoxy]acetamide
CID 155411595
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655231
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-propoxyphenoxy)acetamide
CID 134472661
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-naphthalen-2-yloxyacetamide
CID 134472635
N-[5,6-bis(hydroxymethyl)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)-2-(4-nitrophenoxy)acetamide
CID 134472663
N-(6-chloro-5-methoxy-1,3-benzothiazol-2-yl)-2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetamide
CID 122655655
2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide
CID 122666680
2-(4-cyanophenoxy)-N-[5-(diethylamino)-1,3-benzothiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122655385
methyl 2-[2-[[2-(4-cyanophenoxy)-2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 134472582
2-(4-butylsulfonylphenyl)-2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 122655542
2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-(2-methoxyethylsulfonyl)phenyl]acetamide
CID 122655530
2-(4-cyanophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-(3-ethylsulfonylphenyl)acetamide
CID 122655396

Frequently Asked Questions

What is the IUPAC name of N-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide?
The IUPAC name of N-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide (CID 122666555) is N-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide?
The canonical SMILES for N-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide is CCS(=O)(=O)c1ccc(C(Oc2ccc(OC)cc2)C(=O)Nc2nc3ccc4c(c3s2)OCO4)cc1.
What is the InChIKey of N-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide?
The InChIKey is LJYNYRFVHBEDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7S2/c1-3-36(29,30)18-10-4-15(5-11-18)21(34-17-8-6-16(31-2)7-9-17)24(28)27-25-26-19-12-13-20-22(23(19)35-25)33-14-32-20/h4-13,21H,3,14H2,1-2H3,(H,26,27,28).
What are the key properties of N-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide?
N-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide has a molecular weight of 526.59 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-([1,3]dioxolo[4,5-g][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-(4-methoxyphenoxy)acetamide is sourced from PubChem (CID 122666555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).