2-chloro-3-ethylsulfonyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide

C13H11ClF3N3O4S — CID 91668283

IUPAC2-chloro-3-ethylsulfonyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)c1c(C(F)(F)F)ccc(C(=O)Nc2nnc(C)o2)c1Cl
InChIInChI=1S/C13H11ClF3N3O4S/c1-3-25(22,23)10-8(13(15,16)17)5-4-7(9(10)14)11(21)18-12-20-19-6(2)24-12/h4-5H,3H2,1-2H3,(H,18,20,21)
InChIKeyXBPJLQCWCNLXTL-UHFFFAOYSA-N
MW397.76 g/mol
LogP3.10
Rot. Bonds4

About 2-chloro-3-ethylsulfonyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide

2-chloro-3-ethylsulfonyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide (PubChem CID 91668283) has the molecular formula C13H11ClF3N3O4S and a molecular weight of 397.76 g/mol. Its IUPAC name is 2-chloro-3-ethylsulfonyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-3-ethylsulfonyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide
PubChem CID91668283
Molecular FormulaC13H11ClF3N3O4S
Molecular Weight397.76 g/mol
Exact Mass397.01
IUPAC Name2-chloro-3-ethylsulfonyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)c1c(C(F)(F)F)ccc(C(=O)Nc2nnc(C)o2)c1Cl
InChIInChI=1S/C13H11ClF3N3O4S/c1-3-25(22,23)10-8(13(15,16)17)5-4-7(9(10)14)11(21)18-12-20-19-6(2)24-12/h4-5H,3H2,1-2H3,(H,18,20,21)
InChIKeyXBPJLQCWCNLXTL-UHFFFAOYSA-N
XLogP3.10
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.76
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-ethylsulfonyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-3-ethylsulfonyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide (CID 91668283) is 2-chloro-3-ethylsulfonyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-3-ethylsulfonyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-3-ethylsulfonyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide is CCS(=O)(=O)c1c(C(F)(F)F)ccc(C(=O)Nc2nnc(C)o2)c1Cl.
What is the InChIKey of 2-chloro-3-ethylsulfonyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is XBPJLQCWCNLXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O4S/c1-3-25(22,23)10-8(13(15,16)17)5-4-7(9(10)14)11(21)18-12-20-19-6(2)24-12/h4-5H,3H2,1-2H3,(H,18,20,21).
What are the key properties of 2-chloro-3-ethylsulfonyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide?
2-chloro-3-ethylsulfonyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 397.76 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-ethylsulfonyl-N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 91668283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).