N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide

C24H21ClN2O3S2 — CID 41146485

IUPACN-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)N(Cc2ccccc2)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C24H21ClN2O3S2/c1-2-32(29,30)20-11-8-17(9-12-20)14-23(28)27(16-18-6-4-3-5-7-18)24-26-21-13-10-19(25)15-22(21)31-24/h3-13,15H,2,14,16H2,1H3
InChIKeyPVOQPTBUUBNMHL-UHFFFAOYSA-N
MW485.03 g/mol
LogP5.52
Rot. Bonds7

About N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide

N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 41146485) has the molecular formula C24H21ClN2O3S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID41146485
Molecular FormulaC24H21ClN2O3S2
Molecular Weight485.03 g/mol
Exact Mass484.07
IUPAC NameN-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)N(Cc2ccccc2)c2nc3ccc(Cl)cc3s2)cc1
InChIInChI=1S/C24H21ClN2O3S2/c1-2-32(29,30)20-11-8-17(9-12-20)14-23(28)27(16-18-6-4-3-5-7-18)24-26-21-13-10-19(25)15-22(21)31-24/h3-13,15H,2,14,16H2,1H3
InChIKeyPVOQPTBUUBNMHL-UHFFFAOYSA-N
XLogP5.52
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.03
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-3-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)propanamide
CID 41110183
N-benzyl-4-(4-chlorophenyl)sulfonyl-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 41320171
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41274050
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfonylphenyl)acetamide
CID 18586988
N-benzyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41146462
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide;hydrochloride
CID 16808305
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319050
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 41319070
N-benzyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonylacetamide
CID 41323194
N-[2-(dimethylamino)ethyl]-2-(4-ethylsulfonylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44947742
4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958614
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 41110353

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide (CID 41146485) is N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)N(Cc2ccccc2)c2nc3ccc(Cl)cc3s2)cc1.
What is the InChIKey of N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is PVOQPTBUUBNMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3S2/c1-2-32(29,30)20-11-8-17(9-12-20)14-23(28)27(16-18-6-4-3-5-7-18)24-26-21-13-10-19(25)15-22(21)31-24/h3-13,15H,2,14,16H2,1H3.
What are the key properties of N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide?
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 485.03 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 41146485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).