N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide

C16H12Cl2N2O3S2 — CID 16822993

IUPACN-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)Nc2nc3c(Cl)ccc(Cl)c3s2)cc1
InChIInChI=1S/C16H12Cl2N2O3S2/c1-2-25(22,23)10-5-3-9(4-6-10)15(21)20-16-19-13-11(17)7-8-12(18)14(13)24-16/h3-8H,2H2,1H3,(H,19,20,21)
InChIKeyXIYAXSQFHAGJCX-UHFFFAOYSA-N
MW415.32 g/mol
LogP4.65
Rot. Bonds4

About N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide

N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide (PubChem CID 16822993) has the molecular formula C16H12Cl2N2O3S2 and a molecular weight of 415.32 g/mol. Its IUPAC name is N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
PubChem CID16822993
Molecular FormulaC16H12Cl2N2O3S2
Molecular Weight415.32 g/mol
Exact Mass413.97
IUPAC NameN-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)Nc2nc3c(Cl)ccc(Cl)c3s2)cc1
InChIInChI=1S/C16H12Cl2N2O3S2/c1-2-25(22,23)10-5-3-9(4-6-10)15(21)20-16-19-13-11(17)7-8-12(18)14(13)24-16/h3-8H,2H2,1H3,(H,19,20,21)
InChIKeyXIYAXSQFHAGJCX-UHFFFAOYSA-N
XLogP4.65
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 4671583
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579507
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 44993217
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide
CID 18577011
4-[cyclopentyl(methyl)sulfamoyl]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 43947389
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide
CID 41148747
3-(4-chlorophenyl)sulfonyl-N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 41151675
N'-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzohydrazide
CID 43953395
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579392
N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 2150740
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 3277100
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 7267223

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
The IUPAC name of N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide (CID 16822993) is N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide.
What is the SMILES notation for N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
The canonical SMILES for N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccc(C(=O)Nc2nc3c(Cl)ccc(Cl)c3s2)cc1.
What is the InChIKey of N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
The InChIKey is XIYAXSQFHAGJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O3S2/c1-2-25(22,23)10-5-3-9(4-6-10)15(21)20-16-19-13-11(17)7-8-12(18)14(13)24-16/h3-8H,2H2,1H3,(H,19,20,21).
What are the key properties of N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide has a molecular weight of 415.32 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide is sourced from PubChem (CID 16822993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).