N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide

C19H13ClF3N3O2S — CID 11201492

IUPACN-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
SMILESCC(C#N)(COc1cc(C#N)ccc1Cl)NC(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C19H13ClF3N3O2S/c1-18(10-25,11-28-16-8-12(9-24)2-7-15(16)20)26-17(27)13-3-5-14(6-4-13)29-19(21,22)23/h2-8H,11H2,1H3,(H,26,27)
InChIKeyKULGHASPARSEGN-UHFFFAOYSA-N
MW439.85 g/mol
LogP4.91
Rot. Bonds6

About N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide

N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 11201492) has the molecular formula C19H13ClF3N3O2S and a molecular weight of 439.85 g/mol. Its IUPAC name is N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
PubChem CID11201492
Molecular FormulaC19H13ClF3N3O2S
Molecular Weight439.85 g/mol
Exact Mass439.04
IUPAC NameN-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
SMILESCC(C#N)(COc1cc(C#N)ccc1Cl)NC(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C19H13ClF3N3O2S/c1-18(10-25,11-28-16-8-12(9-24)2-7-15(16)20)26-17(27)13-3-5-14(6-4-13)29-19(21,22)23/h2-8H,11H2,1H3,(H,26,27)
InChIKeyKULGHASPARSEGN-UHFFFAOYSA-N
XLogP4.91
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.85
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide (CID 11201492) is N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide is CC(C#N)(COc1cc(C#N)ccc1Cl)NC(=O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is KULGHASPARSEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O2S/c1-18(10-25,11-28-16-8-12(9-24)2-7-15(16)20)26-17(27)13-3-5-14(6-4-13)29-19(21,22)23/h2-8H,11H2,1H3,(H,26,27).
What are the key properties of N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 439.85 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 11201492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).