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

C20H22ClN3O3S2 — CID 4119592

IUPAC4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C20H22ClN3O3S2/c1-3-5-12-24(4-2)29(26,27)16-9-6-14(7-10-16)19(25)23-20-22-17-11-8-15(21)13-18(17)28-20/h6-11,13H,3-5,12H2,1-2H3,(H,22,23,25)
InChIKeyQAODCXMRNJXMPY-UHFFFAOYSA-N
MW452.00 g/mol
LogP5.01
Rot. Bonds8

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

4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 4119592) has the molecular formula C20H22ClN3O3S2 and a molecular weight of 452.00 g/mol. Its IUPAC name is 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
PubChem CID4119592
Molecular FormulaC20H22ClN3O3S2
Molecular Weight452.00 g/mol
Exact Mass451.08
IUPAC Name4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C20H22ClN3O3S2/c1-3-5-12-24(4-2)29(26,27)16-9-6-14(7-10-16)19(25)23-20-22-17-11-8-15(21)13-18(17)28-20/h6-11,13H,3-5,12H2,1-2H3,(H,22,23,25)
InChIKeyQAODCXMRNJXMPY-UHFFFAOYSA-N
XLogP5.01
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.00
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide
CID 2320699
4-[benzyl(ethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 4583357
4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4058144
4-(diethylsulfamoyl)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 20932189
4-(diethylsulfamoyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 8873954
4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
CID 5130406
4-[butyl(ethyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 4172039
N-(1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 2677030
N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-methylbenzamide
CID 3457771
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
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

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide (CID 4119592) is 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is QAODCXMRNJXMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S2/c1-3-5-12-24(4-2)29(26,27)16-9-6-14(7-10-16)19(25)23-20-22-17-11-8-15(21)13-18(17)28-20/h6-11,13H,3-5,12H2,1-2H3,(H,22,23,25).
What are the key properties of 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide?
4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 452.00 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(ethyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4119592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).