N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide

C24H16Cl3F3N2O3S — CID 87383419

IUPACN-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
SMILESC[C@](C#N)(COc1ccc(Cl)cc1Oc1ccc(Cl)cc1Cl)NC(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C24H16Cl3F3N2O3S/c1-23(12-31,32-22(33)14-2-6-17(7-3-14)36-24(28,29)30)13-34-20-9-5-16(26)11-21(20)35-19-8-4-15(25)10-18(19)27/h2-11H,13H2,1H3,(H,32,33)/t23-/m0/s1
InChIKeyFJEUEXPZLYGIFY-QHCPKHFHSA-N
MW575.82 g/mol
LogP8.14
Rot. Bonds8

About N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide

N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide (PubChem CID 87383419) has the molecular formula C24H16Cl3F3N2O3S and a molecular weight of 575.82 g/mol. Its IUPAC name is N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
PubChem CID87383419
Molecular FormulaC24H16Cl3F3N2O3S
Molecular Weight575.82 g/mol
Exact Mass573.99
IUPAC NameN-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
SMILESC[C@](C#N)(COc1ccc(Cl)cc1Oc1ccc(Cl)cc1Cl)NC(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C24H16Cl3F3N2O3S/c1-23(12-31,32-22(33)14-2-6-17(7-3-14)36-24(28,29)30)13-34-20-9-5-16(26)11-21(20)35-19-8-4-15(25)10-18(19)27/h2-11H,13H2,1H3,(H,32,33)/t23-/m0/s1
InChIKeyFJEUEXPZLYGIFY-QHCPKHFHSA-N
XLogP8.14
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.82
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 11338760
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-[(2S)-2-cyano-1-(3-cyano-2,4,5-trifluoro-6-methylphenoxy)propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide
CID 89428365
N-[1-(2-chloro-5-fluorophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 24808425
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-[(2R)-2-cyano-1-(3,4-difluorophenoxy)propan-2-yl]-4-(difluoromethoxy)benzamide
CID 96537865
N-[1-(2-chloro-4-cyanophenoxy)-2-cyanopropan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
CID 141118320
3-(2,4-dichlorophenoxy)-2,2-dimethylpropanenitrile
CID 82085345

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide (CID 87383419) is N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide is C[C@](C#N)(COc1ccc(Cl)cc1Oc1ccc(Cl)cc1Cl)NC(=O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
The InChIKey is FJEUEXPZLYGIFY-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H16Cl3F3N2O3S/c1-23(12-31,32-22(33)14-2-6-17(7-3-14)36-24(28,29)30)13-34-20-9-5-16(26)11-21(20)35-19-8-4-15(25)10-18(19)27/h2-11H,13H2,1H3,(H,32,33)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide?
N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide has a molecular weight of 575.82 g/mol, XLogP of 8.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-chloro-2-(2,4-dichlorophenoxy)phenoxy]-2-cyanopropan-2-yl]-4-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 87383419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).