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

C21H25N3O4S2 — CID 4673627

IUPAC4-[butyl(methyl)sulfamoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(OCC)cc3s2)cc1
InChIInChI=1S/C21H25N3O4S2/c1-4-6-13-24(3)30(26,27)17-10-7-15(8-11-17)20(25)23-21-22-18-12-9-16(28-5-2)14-19(18)29-21/h7-12,14H,4-6,13H2,1-3H3,(H,22,23,25)
InChIKeyRXUVYAMKNMLAER-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.37
Rot. Bonds9

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

4-[butyl(methyl)sulfamoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide (PubChem CID 4673627) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[butyl(methyl)sulfamoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[butyl(methyl)sulfamoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
PubChem CID4673627
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name4-[butyl(methyl)sulfamoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(OCC)cc3s2)cc1
InChIInChI=1S/C21H25N3O4S2/c1-4-6-13-24(3)30(26,27)17-10-7-15(8-11-17)20(25)23-21-22-18-12-9-16(28-5-2)14-19(18)29-21/h7-12,14H,4-6,13H2,1-3H3,(H,22,23,25)
InChIKeyRXUVYAMKNMLAER-UHFFFAOYSA-N
XLogP4.37
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[butyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 4132032
N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2117790
4-[butyl(methyl)sulfamoyl]-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 4619100
4-(dimethylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3598330
4-(difluoromethylsulfonyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 35996706
4-chloro-3-(dimethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 26251712
4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 27675707
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
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335
4-(dimethylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 1356009
[4-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 4626865

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide (CID 4673627) is 4-[butyl(methyl)sulfamoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[butyl(methyl)sulfamoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[butyl(methyl)sulfamoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(OCC)cc3s2)cc1.
What is the InChIKey of 4-[butyl(methyl)sulfamoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is RXUVYAMKNMLAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-4-6-13-24(3)30(26,27)17-10-7-15(8-11-17)20(25)23-21-22-18-12-9-16(28-5-2)14-19(18)29-21/h7-12,14H,4-6,13H2,1-3H3,(H,22,23,25).
What are the key properties of 4-[butyl(methyl)sulfamoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide?
4-[butyl(methyl)sulfamoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 447.58 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(methyl)sulfamoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4673627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).