4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide

C18H18ClN3O5S2 — CID 27675707

IUPAC4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide
SMILESCCOc1ccc2nc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)OC)c3)sc2c1
InChIInChI=1S/C18H18ClN3O5S2/c1-4-27-12-6-8-14-15(10-12)28-18(20-14)21-17(23)11-5-7-13(19)16(9-11)29(24,25)22(2)26-3/h5-10H,4H2,1-3H3,(H,20,21,23)
InChIKeyIUUGRJXMEXVNIA-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.78
Rot. Bonds7

About 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide

4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide (PubChem CID 27675707) has the molecular formula C18H18ClN3O5S2 and a molecular weight of 455.95 g/mol. Its IUPAC name is 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide
PubChem CID27675707
Molecular FormulaC18H18ClN3O5S2
Molecular Weight455.95 g/mol
Exact Mass455.04
IUPAC Name4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide
SMILESCCOc1ccc2nc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)OC)c3)sc2c1
InChIInChI=1S/C18H18ClN3O5S2/c1-4-27-12-6-8-14-15(10-12)28-18(20-14)21-17(23)11-5-7-13(19)16(9-11)29(24,25)22(2)26-3/h5-10H,4H2,1-3H3,(H,20,21,23)
InChIKeyIUUGRJXMEXVNIA-UHFFFAOYSA-N
XLogP3.78
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-(dimethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 26251712
3-(diethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 26251702
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 18854268
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-hydroxybenzamide
CID 39951417
4-[butyl(methyl)sulfamoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 4673627
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 141404414
4-(dimethylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3598330
4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2596981
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2117790
2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfonylbenzamide
CID 8883217
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-iodobenzamide
CID 5186892
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-(2-oxo-2-phenylacetyl)benzamide
CID 19209994

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide?
The IUPAC name of 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide (CID 27675707) is 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide.
What is the SMILES notation for 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide?
The canonical SMILES for 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide is CCOc1ccc2nc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)OC)c3)sc2c1.
What is the InChIKey of 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide?
The InChIKey is IUUGRJXMEXVNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5S2/c1-4-27-12-6-8-14-15(10-12)28-18(20-14)21-17(23)11-5-7-13(19)16(9-11)29(24,25)22(2)26-3/h5-10H,4H2,1-3H3,(H,20,21,23).
What are the key properties of 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide?
4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide has a molecular weight of 455.95 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide is sourced from PubChem (CID 27675707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).