methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium

C21H28N3O2S+ — CID 9105564

IUPACmethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H27N3O2S/c1-15(2)16-9-11-17(12-10-16)22-20(25)13-24(3)14-21(26)23-18-7-5-6-8-19(18)27-4/h5-12,15H,13-14H2,1-4H3,(H,22,25)(H,23,26)/p+1
InChIKeyGDGIYXZYLMHBON-UHFFFAOYSA-O
MW386.54 g/mol
LogP2.62
Rot. Bonds8

About methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium

methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium (PubChem CID 9105564) has the molecular formula C21H28N3O2S+ and a molecular weight of 386.54 g/mol. Its IUPAC name is methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium.

Molecular Properties

Compound Namemethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
PubChem CID9105564
Molecular FormulaC21H28N3O2S+
Molecular Weight386.54 g/mol
Exact Mass386.19
IUPAC Namemethyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
SMILESCSc1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H27N3O2S/c1-15(2)16-9-11-17(12-10-16)22-20(25)13-24(3)14-21(26)23-18-7-5-6-8-19(18)27-4/h5-12,15H,13-14H2,1-4H3,(H,22,25)(H,23,26)/p+1
InChIKeyGDGIYXZYLMHBON-UHFFFAOYSA-O
XLogP2.62
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium with MolForge

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Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105317
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 2128190
[2-(4-chloroanilino)-2-oxoethyl]-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-methylazanium
CID 9166623
[2-[bis[(2R)-butan-2-yl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8814420
methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558945
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105955
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8555751
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium
CID 8558970
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9166307
2-(2-fluorophenyl)sulfanylethyl-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558868
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl]azanium
CID 8815031
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2698061

Frequently Asked Questions

What is the IUPAC name of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium?
The IUPAC name of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium (CID 9105564) is methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium.
What is the SMILES notation for methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium?
The canonical SMILES for methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium is CSc1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium?
The InChIKey is GDGIYXZYLMHBON-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O2S/c1-15(2)16-9-11-17(12-10-16)22-20(25)13-24(3)14-21(26)23-18-7-5-6-8-19(18)27-4/h5-12,15H,13-14H2,1-4H3,(H,22,25)(H,23,26)/p+1.
What are the key properties of methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium?
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium has a molecular weight of 386.54 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium is sourced from PubChem (CID 9105564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).