N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide

C19H12ClF5N4O2S — CID 140526805

IUPACN-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
SMILESC[C@](C#N)(COc1cc(C#N)c(C#N)cc1Cl)NC(=O)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C19H12ClF5N4O2S/c1-19(10-28,11-31-17-7-14(9-27)13(8-26)6-16(17)20)29-18(30)12-2-4-15(5-3-12)32(21,22,23,24)25/h2-7H,11H2,1H3,(H,29,30)/t19-/m0/s1
InChIKeyYAXFWROBOGTZHL-IBGZPJMESA-N
MW490.84 g/mol
LogP5.83
Rot. Bonds6

About N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide

N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide (PubChem CID 140526805) has the molecular formula C19H12ClF5N4O2S and a molecular weight of 490.84 g/mol. Its IUPAC name is N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
PubChem CID140526805
Molecular FormulaC19H12ClF5N4O2S
Molecular Weight490.84 g/mol
Exact Mass490.03
IUPAC NameN-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
SMILESC[C@](C#N)(COc1cc(C#N)c(C#N)cc1Cl)NC(=O)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C19H12ClF5N4O2S/c1-19(10-28,11-31-17-7-14(9-27)13(8-26)6-16(17)20)29-18(30)12-2-4-15(5-3-12)32(21,22,23,24)25/h2-7H,11H2,1H3,(H,29,30)/t19-/m0/s1
InChIKeyYAXFWROBOGTZHL-IBGZPJMESA-N
XLogP5.83
TPSA109.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.84
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide with MolForge

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Related Compounds

N-[(2S)-2-cyano-1-[4-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 25004168
N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 71549849
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 11338760
N-[1-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 86304691
N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 88879523
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11201492
N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 87383419
N-[(2R)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-2,3,4,5,6-pentafluorobenzenecarbothioamide
CID 87488048
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 141118320
N-[2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11454275
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 141118321

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide?
The IUPAC name of N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide (CID 140526805) is N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide.
What is the SMILES notation for N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide?
The canonical SMILES for N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide is C[C@](C#N)(COc1cc(C#N)c(C#N)cc1Cl)NC(=O)c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide?
The InChIKey is YAXFWROBOGTZHL-IBGZPJMESA-N. The full InChI is InChI=1S/C19H12ClF5N4O2S/c1-19(10-28,11-31-17-7-14(9-27)13(8-26)6-16(17)20)29-18(30)12-2-4-15(5-3-12)32(21,22,23,24)25/h2-7H,11H2,1H3,(H,29,30)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide?
N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide has a molecular weight of 490.84 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide is sourced from PubChem (CID 140526805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).