N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide

C24H18F5N3O3S — CID 71549849

IUPACN-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
SMILESCC(C#N)(COc1cc(C#N)ccc1Oc1ccccc1)NC(=O)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C24H18F5N3O3S/c1-24(15-31,32-23(33)18-8-10-20(11-9-18)36(25,26,27,28)29)16-34-22-13-17(14-30)7-12-21(22)35-19-5-3-2-4-6-19/h2-13H,16H2,1H3,(H,32,33)
InChIKeyPQQHFUIYUKSZMM-UHFFFAOYSA-N
MW523.48 g/mol
LogP7.10
Rot. Bonds8

About N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide

N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide (PubChem CID 71549849) has the molecular formula C24H18F5N3O3S and a molecular weight of 523.48 g/mol. Its IUPAC name is N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide.

Molecular Properties

Compound NameN-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
PubChem CID71549849
Molecular FormulaC24H18F5N3O3S
Molecular Weight523.48 g/mol
Exact Mass523.10
IUPAC NameN-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
SMILESCC(C#N)(COc1cc(C#N)ccc1Oc1ccccc1)NC(=O)c1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C24H18F5N3O3S/c1-24(15-31,32-23(33)18-8-10-20(11-9-18)36(25,26,27,28)29)16-34-22-13-17(14-30)7-12-21(22)35-19-5-3-2-4-6-19/h2-13H,16H2,1H3,(H,32,33)
InChIKeyPQQHFUIYUKSZMM-UHFFFAOYSA-N
XLogP7.10
TPSA95.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-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-[(2S)-1-(2-chloro-4,5-dicyanophenoxy)-2-cyanopropan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide
CID 140526805
N-[(2R)-1-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]-5-cyanophenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 88879523
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 11338760
N-[1-(2-bromo-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11784618
N-(2-cyano-1-phenoxypropan-2-yl)-4-[4-(trifluoromethyl)benzoyl]benzamide
CID 10225960
N-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11201492
N-[2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 11454275
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-[1-(2-chloro-5-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 141118321
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 141118320
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide?
The IUPAC name of N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide (CID 71549849) is N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide.
What is the SMILES notation for N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide?
The canonical SMILES for N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide is CC(C#N)(COc1cc(C#N)ccc1Oc1ccccc1)NC(=O)c1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide?
The InChIKey is PQQHFUIYUKSZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N3O3S/c1-24(15-31,32-23(33)18-8-10-20(11-9-18)36(25,26,27,28)29)16-34-22-13-17(14-30)7-12-21(22)35-19-5-3-2-4-6-19/h2-13H,16H2,1H3,(H,32,33).
What are the key properties of N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide?
N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide has a molecular weight of 523.48 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(5-cyano-2-phenoxyphenoxy)propan-2-yl]-4-(pentafluoro-λ6-sulfanyl)benzamide is sourced from PubChem (CID 71549849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).