[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium

C18H18Cl2N3OS+ — CID 9253769

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1ccccc1SCC#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3OS/c1-12(14-7-6-13(19)10-15(14)20)22-11-18(24)23-16-4-2-3-5-17(16)25-9-8-21/h2-7,10,12,22H,9,11H2,1H3,(H,23,24)/p+1/t12-/m0/s1
InChIKeyZNHYZZUDHCIYSY-LBPRGKRZSA-O
MW395.34 g/mol
LogP3.87
Rot. Bonds7

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium (PubChem CID 9253769) has the molecular formula C18H18Cl2N3OS+ and a molecular weight of 395.34 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium
PubChem CID9253769
Molecular FormulaC18H18Cl2N3OS+
Molecular Weight395.34 g/mol
Exact Mass394.05
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1ccccc1SCC#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3OS/c1-12(14-7-6-13(19)10-15(14)20)22-11-18(24)23-16-4-2-3-5-17(16)25-9-8-21/h2-7,10,12,22H,9,11H2,1H3,(H,23,24)/p+1/t12-/m0/s1
InChIKeyZNHYZZUDHCIYSY-LBPRGKRZSA-O
XLogP3.87
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9254131
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9253770
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 9253961
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9254285
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9041069
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377300
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9254039
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 9307543
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 9306403
[2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium
CID 9166623
[2-(2,4-dichloroanilino)-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9397333
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9253909

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium (CID 9253769) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium is C[C@H]([NH2+]CC(=O)Nc1ccccc1SCC#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium?
The InChIKey is ZNHYZZUDHCIYSY-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H17Cl2N3OS/c1-12(14-7-6-13(19)10-15(14)20)22-11-18(24)23-16-4-2-3-5-17(16)25-9-8-21/h2-7,10,12,22H,9,11H2,1H3,(H,23,24)/p+1/t12-/m0/s1.
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium has a molecular weight of 395.34 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium is sourced from PubChem (CID 9253769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).