N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide

C23H18F2N2O3S2 — CID 41110622

IUPACN-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)cc1
InChIInChI=1S/C23H18F2N2O3S2/c1-2-32(29,30)18-10-8-16(9-11-18)22(28)27(14-15-6-4-3-5-7-15)23-26-21-19(25)12-17(24)13-20(21)31-23/h3-13H,2,14H2,1H3
InChIKeyGJCTYDDJWLAMOK-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.22
Rot. Bonds6

About N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide

N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide (PubChem CID 41110622) has the molecular formula C23H18F2N2O3S2 and a molecular weight of 472.54 g/mol. Its IUPAC name is N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
PubChem CID41110622
Molecular FormulaC23H18F2N2O3S2
Molecular Weight472.54 g/mol
Exact Mass472.07
IUPAC NameN-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)cc1
InChIInChI=1S/C23H18F2N2O3S2/c1-2-32(29,30)18-10-8-16(9-11-18)22(28)27(14-15-6-4-3-5-7-15)23-26-21-19(25)12-17(24)13-20(21)31-23/h3-13H,2,14H2,1H3
InChIKeyGJCTYDDJWLAMOK-UHFFFAOYSA-N
XLogP5.22
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110554
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110546
4-[benzyl(ethyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43988065
N-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 41109971
4-[benzyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964408
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 18572652
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,4-dimethylbenzamide
CID 41110601
N-benzyl-4-ethylsulfonyl-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 18581952
4-[cyclopropyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 41364446
N-benzyl-2-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110559
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 43960436
4-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056164

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
The IUPAC name of N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide (CID 41110622) is N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide.
What is the SMILES notation for N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
The canonical SMILES for N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)cc1.
What is the InChIKey of N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
The InChIKey is GJCTYDDJWLAMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O3S2/c1-2-32(29,30)18-10-8-16(9-11-18)22(28)27(14-15-6-4-3-5-7-15)23-26-21-19(25)12-17(24)13-20(21)31-23/h3-13H,2,14H2,1H3.
What are the key properties of N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide?
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide has a molecular weight of 472.54 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide is sourced from PubChem (CID 41110622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).