N-(azetidin-1-ylsulfonyl)-4-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]-5-ethenyl-2-fluorobenzamide

C19H16ClF4N3O5S — CID 90021610

IUPACN-(azetidin-1-ylsulfonyl)-4-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]-5-ethenyl-2-fluorobenzamide
SMILESC=Cc1cc(C(=O)NS(=O)(=O)N2CCC2)c(F)cc1Oc1cnc(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C19H16ClF4N3O5S/c1-2-11-6-13(17(28)26-33(29,30)27-4-3-5-27)15(21)8-16(11)32-12-7-14(20)18(25-9-12)31-10-19(22,23)24/h2,6-9H,1,3-5,10H2,(H,26,28)
InChIKeyLDBPSTXFLUOGQR-UHFFFAOYSA-N
MW509.87 g/mol
LogP3.93
Rot. Bonds8

About N-(azetidin-1-ylsulfonyl)-4-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]-5-ethenyl-2-fluorobenzamide

N-(azetidin-1-ylsulfonyl)-4-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]-5-ethenyl-2-fluorobenzamide (PubChem CID 90021610) has the molecular formula C19H16ClF4N3O5S and a molecular weight of 509.87 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfonyl)-4-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]-5-ethenyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-(azetidin-1-ylsulfonyl)-4-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]-5-ethenyl-2-fluorobenzamide
PubChem CID90021610
Molecular FormulaC19H16ClF4N3O5S
Molecular Weight509.87 g/mol
Exact Mass509.04
IUPAC NameN-(azetidin-1-ylsulfonyl)-4-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]-5-ethenyl-2-fluorobenzamide
SMILESC=Cc1cc(C(=O)NS(=O)(=O)N2CCC2)c(F)cc1Oc1cnc(OCC(F)(F)F)c(Cl)c1
InChIInChI=1S/C19H16ClF4N3O5S/c1-2-11-6-13(17(28)26-33(29,30)27-4-3-5-27)15(21)8-16(11)32-12-7-14(20)18(25-9-12)31-10-19(22,23)24/h2,6-9H,1,3-5,10H2,(H,26,28)
InChIKeyLDBPSTXFLUOGQR-UHFFFAOYSA-N
XLogP3.93
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.87
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfonyl)-4-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]-5-ethenyl-2-fluorobenzamide?
The IUPAC name of N-(azetidin-1-ylsulfonyl)-4-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]-5-ethenyl-2-fluorobenzamide (CID 90021610) is N-(azetidin-1-ylsulfonyl)-4-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]-5-ethenyl-2-fluorobenzamide.
What is the SMILES notation for N-(azetidin-1-ylsulfonyl)-4-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]-5-ethenyl-2-fluorobenzamide?
The canonical SMILES for N-(azetidin-1-ylsulfonyl)-4-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]-5-ethenyl-2-fluorobenzamide is C=Cc1cc(C(=O)NS(=O)(=O)N2CCC2)c(F)cc1Oc1cnc(OCC(F)(F)F)c(Cl)c1.
What is the InChIKey of N-(azetidin-1-ylsulfonyl)-4-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]-5-ethenyl-2-fluorobenzamide?
The InChIKey is LDBPSTXFLUOGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N3O5S/c1-2-11-6-13(17(28)26-33(29,30)27-4-3-5-27)15(21)8-16(11)32-12-7-14(20)18(25-9-12)31-10-19(22,23)24/h2,6-9H,1,3-5,10H2,(H,26,28).
What are the key properties of N-(azetidin-1-ylsulfonyl)-4-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]-5-ethenyl-2-fluorobenzamide?
N-(azetidin-1-ylsulfonyl)-4-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]-5-ethenyl-2-fluorobenzamide has a molecular weight of 509.87 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-1-ylsulfonyl)-4-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]-5-ethenyl-2-fluorobenzamide is sourced from PubChem (CID 90021610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).