[2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium

C23H32N3O2S+ — CID 9039366

IUPAC[2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium
SMILESCC[NH+](CC(=O)Nc1ccccc1SCc1ccccc1)CC(=O)NC(C)(C)C
InChIInChI=1S/C23H31N3O2S/c1-5-26(16-22(28)25-23(2,3)4)15-21(27)24-19-13-9-10-14-20(19)29-17-18-11-7-6-8-12-18/h6-14H,5,15-17H2,1-4H3,(H,24,27)(H,25,28)/p+1
InChIKeyFRRKPYCCNXZZAA-UHFFFAOYSA-O
MW414.60 g/mol
LogP2.74
Rot. Bonds9

About [2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium

[2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium (PubChem CID 9039366) has the molecular formula C23H32N3O2S+ and a molecular weight of 414.60 g/mol. Its IUPAC name is [2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium.

Molecular Properties

Compound Name[2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium
PubChem CID9039366
Molecular FormulaC23H32N3O2S+
Molecular Weight414.60 g/mol
Exact Mass414.22
IUPAC Name[2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium
SMILESCC[NH+](CC(=O)Nc1ccccc1SCc1ccccc1)CC(=O)NC(C)(C)C
InChIInChI=1S/C23H31N3O2S/c1-5-26(16-22(28)25-23(2,3)4)15-21(27)24-19-13-9-10-14-20(19)29-17-18-11-7-6-8-12-18/h6-14H,5,15-17H2,1-4H3,(H,24,27)(H,25,28)/p+1
InChIKeyFRRKPYCCNXZZAA-UHFFFAOYSA-O
XLogP2.74
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium with MolForge

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Related Compounds

[2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
CID 8768505
[2-(tert-butylamino)-2-oxoethyl]-[2-(2,3-dimethylanilino)-2-oxoethyl]-ethylazanium
CID 8795974
[2-(tert-butylamino)-2-oxoethyl]-ethyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium
CID 8795668
[2-[benzyl(methyl)amino]-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium
CID 8794144
benzyl-ethyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8541329
(2-anilino-2-oxoethyl)-ethyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9031029
[2-(tert-butylamino)-2-oxoethyl]-ethyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
CID 8794366
[2-(tert-butylamino)-2-oxoethyl]-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8756671
[2-(4-acetylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium
CID 8796493
ethyl-[2-(2-ethylanilino)-2-oxoethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8906695
benzyl-ethyl-[2-(2-fluoroanilino)-2-oxoethyl]azanium
CID 8541486
2-(4-acetylpiperazin-1-ium-1-yl)-N-(2-benzylsulfanylphenyl)acetamide
CID 9033852

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium?
The IUPAC name of [2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium (CID 9039366) is [2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium.
What is the SMILES notation for [2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium?
The canonical SMILES for [2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium is CC[NH+](CC(=O)Nc1ccccc1SCc1ccccc1)CC(=O)NC(C)(C)C.
What is the InChIKey of [2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium?
The InChIKey is FRRKPYCCNXZZAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N3O2S/c1-5-26(16-22(28)25-23(2,3)4)15-21(27)24-19-13-9-10-14-20(19)29-17-18-11-7-6-8-12-18/h6-14H,5,15-17H2,1-4H3,(H,24,27)(H,25,28)/p+1.
What are the key properties of [2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium?
[2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium has a molecular weight of 414.60 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium is sourced from PubChem (CID 9039366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).