N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide

C18H17Cl2N3OS — CID 9253770

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
SMILESC[C@H](NCC(=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)/t12-/m0/s1
InChIKeyZNHYZZUDHCIYSY-LBPRGKRZSA-N
MW394.33 g/mol
LogP4.90
Rot. Bonds7

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide (PubChem CID 9253770) has the molecular formula C18H17Cl2N3OS and a molecular weight of 394.33 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
PubChem CID9253770
Molecular FormulaC18H17Cl2N3OS
Molecular Weight394.33 g/mol
Exact Mass393.05
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
SMILESC[C@H](NCC(=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)/t12-/m0/s1
InChIKeyZNHYZZUDHCIYSY-LBPRGKRZSA-N
XLogP4.90
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 9306403
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]acetamide
CID 9377300
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 9307543
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9253769
N-(2-chlorophenyl)-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9253950
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(2-ethylphenyl)acetamide
CID 9253790
N-(2-bromophenyl)-2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9254240
N-(2-acetylphenyl)-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9254442
N-(5-chloro-2-cyanophenyl)-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9253982
2-[1-(2,4-dichlorophenyl)ethylamino]-N-(2-methoxyphenyl)acetamide
CID 84964111
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(2-nitrophenyl)acetamide
CID 9254284
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2,5-dichlorophenyl)acetamide
CID 9306788

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide (CID 9253770) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide is C[C@H](NCC(=O)Nc1ccccc1SCC#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide?
The InChIKey is ZNHYZZUDHCIYSY-LBPRGKRZSA-N. 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)/t12-/m0/s1.
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide has a molecular weight of 394.33 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide is sourced from PubChem (CID 9253770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).