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

C21H25N3O3S2 — CID 5072924

IUPAC4-[butyl(methyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C21H25N3O3S2/c1-5-6-11-24(4)29(26,27)17-9-7-16(8-10-17)20(25)23-21-22-19-15(3)12-14(2)13-18(19)28-21/h7-10,12-13H,5-6,11H2,1-4H3,(H,22,23,25)
InChIKeyOHLRRFGZPJZUPF-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.59
Rot. Bonds7

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

4-[butyl(methyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 5072924) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-[butyl(methyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[butyl(methyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID5072924
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name4-[butyl(methyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C21H25N3O3S2/c1-5-6-11-24(4)29(26,27)17-9-7-16(8-10-17)20(25)23-21-22-19-15(3)12-14(2)13-18(19)28-21/h7-10,12-13H,5-6,11H2,1-4H3,(H,22,23,25)
InChIKeyOHLRRFGZPJZUPF-UHFFFAOYSA-N
XLogP4.59
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 1355448
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579392
4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4058144
4-[butyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 4132032
4-[butyl(methyl)sulfamoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 4673627
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 35769890
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(dimethylsulfamoyl)benzamide
CID 2460785
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
4-(dibutylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938474
4-[butyl(methyl)sulfamoyl]-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 4619100
4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 3567285
4-[butyl(ethyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 4172039

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 5072924) is 4-[butyl(methyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[butyl(methyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[butyl(methyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)cc(C)cc3s2)cc1.
What is the InChIKey of 4-[butyl(methyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is OHLRRFGZPJZUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-5-6-11-24(4)29(26,27)17-9-7-16(8-10-17)20(25)23-21-22-19-15(3)12-14(2)13-18(19)28-21/h7-10,12-13H,5-6,11H2,1-4H3,(H,22,23,25).
What are the key properties of 4-[butyl(methyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?
4-[butyl(methyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 431.58 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(methyl)sulfamoyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 5072924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).