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

C22H18FN3O3S2 — CID 41047454

IUPAC3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)N(Cc2ccccn2)c2nc3c(F)cccc3s2)c1
InChIInChI=1S/C22H18FN3O3S2/c1-2-31(28,29)17-9-5-7-15(13-17)21(27)26(14-16-8-3-4-12-24-16)22-25-20-18(23)10-6-11-19(20)30-22/h3-13H,2,14H2,1H3
InChIKeyUWDGPOKTEQLYQN-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.47
Rot. Bonds6

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

3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41047454) has the molecular formula C22H18FN3O3S2 and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
PubChem CID41047454
Molecular FormulaC22H18FN3O3S2
Molecular Weight455.54 g/mol
Exact Mass455.08
IUPAC Name3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)N(Cc2ccccn2)c2nc3c(F)cccc3s2)c1
InChIInChI=1S/C22H18FN3O3S2/c1-2-31(28,29)17-9-5-7-15(13-17)21(27)26(14-16-8-3-4-12-24-16)22-25-20-18(23)10-6-11-19(20)30-22/h3-13H,2,14H2,1H3
InChIKeyUWDGPOKTEQLYQN-UHFFFAOYSA-N
XLogP4.47
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 41109971
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)naphthalene-2-carboxamide
CID 40699731
3,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987335
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-2-carboxamide
CID 41055560
2,4-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43986390
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 40519204
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 16823090
3-fluoro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 16939097
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987802
N-(4-chloro-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(pyridin-2-ylmethyl)benzamide
CID 43986002
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,3-dimethoxy-N-(pyridin-2-ylmethyl)benzamide
CID 18582045
5-bromo-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 18582036

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41047454) is 3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is CCS(=O)(=O)c1cccc(C(=O)N(Cc2ccccn2)c2nc3c(F)cccc3s2)c1.
What is the InChIKey of 3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is UWDGPOKTEQLYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S2/c1-2-31(28,29)17-9-5-7-15(13-17)21(27)26(14-16-8-3-4-12-24-16)22-25-20-18(23)10-6-11-19(20)30-22/h3-13H,2,14H2,1H3.
What are the key properties of 3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?
3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 455.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41047454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).