N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfonylbenzamide

C18H16N2O5S2 — CID 41148959

IUPACN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfonylbenzamide
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1
InChIInChI=1S/C18H16N2O5S2/c1-10(2)27(22,23)12-5-3-11(4-6-12)17(21)20-18-19-13-7-14-15(25-9-24-14)8-16(13)26-18/h3-8,10H,9H2,1-2H3,(H,19,20,21)
InChIKeyPTOIIMOFEFNOMP-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.46
Rot. Bonds4

About N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfonylbenzamide

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfonylbenzamide (PubChem CID 41148959) has the molecular formula C18H16N2O5S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfonylbenzamide
PubChem CID41148959
Molecular FormulaC18H16N2O5S2
Molecular Weight404.47 g/mol
Exact Mass404.05
IUPAC NameN-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfonylbenzamide
SMILESCC(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1
InChIInChI=1S/C18H16N2O5S2/c1-10(2)27(22,23)12-5-3-11(4-6-12)17(21)20-18-19-13-7-14-15(25-9-24-14)8-16(13)26-18/h3-8,10H,9H2,1-2H3,(H,19,20,21)
InChIKeyPTOIIMOFEFNOMP-UHFFFAOYSA-N
XLogP3.46
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(diethylsulfamoyl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 22581313
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfanylbenzamide
CID 41147694
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41235325
4-[benzyl(ethyl)sulfamoyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 41235460
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 40959861
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43937170
4-[benzyl(propan-2-yl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41235498
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide
CID 5310257
3-chloro-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 7202716
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-methylsulfanylbenzamide
CID 7565461
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 18560940
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N'-propan-2-yloxamide
CID 154847688

Frequently Asked Questions

What is the IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfonylbenzamide?
The IUPAC name of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfonylbenzamide (CID 41148959) is N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfonylbenzamide?
The canonical SMILES for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfonylbenzamide is CC(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1.
What is the InChIKey of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfonylbenzamide?
The InChIKey is PTOIIMOFEFNOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S2/c1-10(2)27(22,23)12-5-3-11(4-6-12)17(21)20-18-19-13-7-14-15(25-9-24-14)8-16(13)26-18/h3-8,10H,9H2,1-2H3,(H,19,20,21).
What are the key properties of N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfonylbenzamide?
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfonylbenzamide has a molecular weight of 404.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 41148959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).