N-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide

C23H19FN2O3S2 — CID 41109971

IUPACN-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cccc3s2)c1
InChIInChI=1S/C23H19FN2O3S2/c1-2-31(28,29)18-11-6-10-17(14-18)22(27)26(15-16-8-4-3-5-9-16)23-25-21-19(24)12-7-13-20(21)30-23/h3-14H,2,15H2,1H3
InChIKeyMAFMOKAYHXRALN-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.08
Rot. Bonds6

About N-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide

N-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41109971) has the molecular formula C23H19FN2O3S2 and a molecular weight of 454.55 g/mol. Its IUPAC name is N-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
PubChem CID41109971
Molecular FormulaC23H19FN2O3S2
Molecular Weight454.55 g/mol
Exact Mass454.08
IUPAC NameN-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cccc3s2)c1
InChIInChI=1S/C23H19FN2O3S2/c1-2-31(28,29)18-11-6-10-17(14-18)22(27)26(15-16-8-4-3-5-9-16)23-25-21-19(24)12-7-13-20(21)30-23/h3-14H,2,15H2,1H3
InChIKeyMAFMOKAYHXRALN-UHFFFAOYSA-N
XLogP5.08
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41047454
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 41110622
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 41109949
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 8670812
N-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110546
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-ethylsulfonylbenzamide;hydrochloride
CID 18577304
N-benzyl-N-(4-ethyl-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41146462
N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110554
N-benzyl-3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41109583
N-benzyl-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41109734
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-ethylsulfonylbenzamide
CID 41044817
N-(1,3-benzothiazol-2-yl)-N-benzyl-3-fluorobenzamide
CID 8670777

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide (CID 41109971) is N-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide is CCS(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cccc3s2)c1.
What is the InChIKey of N-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is MAFMOKAYHXRALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3S2/c1-2-31(28,29)18-11-6-10-17(14-18)22(27)26(15-16-8-4-3-5-9-16)23-25-21-19(24)12-7-13-20(21)30-23/h3-14H,2,15H2,1H3.
What are the key properties of N-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide?
N-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 454.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41109971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).