[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

C20H25ClN3O2S+ — CID 9105317

IUPAC[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)CC(=O)N[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN3O2S/c1-14(15-8-10-16(21)11-9-15)22-19(25)12-24(2)13-20(26)23-17-6-4-5-7-18(17)27-3/h4-11,14H,12-13H2,1-3H3,(H,22,25)(H,23,26)/p+1/t14-/m0/s1
InChIKeyLEBAWNMGRJNGBR-AWEZNQCLSA-O
MW406.96 g/mol
LogP2.39
Rot. Bonds8

About [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (PubChem CID 9105317) has the molecular formula C20H25ClN3O2S+ and a molecular weight of 406.96 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
PubChem CID9105317
Molecular FormulaC20H25ClN3O2S+
Molecular Weight406.96 g/mol
Exact Mass406.14
IUPAC Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)CC(=O)N[C@@H](C)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN3O2S/c1-14(15-8-10-16(21)11-9-15)22-19(25)12-24(2)13-20(26)23-17-6-4-5-7-18(17)27-3/h4-11,14H,12-13H2,1-3H3,(H,22,25)(H,23,26)/p+1/t14-/m0/s1
InChIKeyLEBAWNMGRJNGBR-AWEZNQCLSA-O
XLogP2.39
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 9036956
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9105564
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium
CID 8815031
methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558945
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 7830809
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[2-(2-methylanilino)-2-oxoethyl]-propylazanium
CID 9038373
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
CID 8963788
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197681
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-ethyl-[2-(2-methoxyanilino)-2-oxoethyl]azanium
CID 9029341
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2128190
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium
CID 8558970
[2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium
CID 9166623

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (CID 9105317) is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is CSc1ccccc1NC(=O)C[NH+](C)CC(=O)N[C@@H](C)c1ccc(Cl)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The InChIKey is LEBAWNMGRJNGBR-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H24ClN3O2S/c1-14(15-8-10-16(21)11-9-15)22-19(25)12-24(2)13-20(26)23-17-6-4-5-7-18(17)27-3/h4-11,14H,12-13H2,1-3H3,(H,22,25)(H,23,26)/p+1/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium has a molecular weight of 406.96 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9105317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).