[2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium

C19H20ClN4O2S+ — CID 9166623

IUPAC[2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C19H19ClN4O2S/c1-24(12-18(25)22-15-8-6-14(20)7-9-15)13-19(26)23-16-4-2-3-5-17(16)27-11-10-21/h2-9H,11-13H2,1H3,(H,22,25)(H,23,26)/p+1
InChIKeyRWDZRWIKQARLSC-UHFFFAOYSA-O
MW403.92 g/mol
LogP2.05
Rot. Bonds8

About [2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium

[2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium (PubChem CID 9166623) has the molecular formula C19H20ClN4O2S+ and a molecular weight of 403.92 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium
PubChem CID9166623
Molecular FormulaC19H20ClN4O2S+
Molecular Weight403.92 g/mol
Exact Mass403.10
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C19H19ClN4O2S/c1-24(12-18(25)22-15-8-6-14(20)7-9-15)13-19(26)23-16-4-2-3-5-17(16)27-11-10-21/h2-9H,11-13H2,1H3,(H,22,25)(H,23,26)/p+1
InChIKeyRWDZRWIKQARLSC-UHFFFAOYSA-O
XLogP2.05
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9287598
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9105564
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 9167151
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105317
2-(2-chlorophenoxy)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7816078
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-[(1S)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9253769
N-[2-(cyanomethylsulfanyl)phenyl]-2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]acetamide
CID 9253770
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8555751
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2698061
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 9307543
[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2462072

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium (CID 9166623) is [2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1ccccc1SCC#N.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium?
The InChIKey is RWDZRWIKQARLSC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19ClN4O2S/c1-24(12-18(25)22-15-8-6-14(20)7-9-15)13-19(26)23-16-4-2-3-5-17(16)27-11-10-21/h2-9H,11-13H2,1H3,(H,22,25)(H,23,26)/p+1.
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium?
[2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium has a molecular weight of 403.92 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9166623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).