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

C22H30N3O2S+ — CID 8768505

IUPAC[2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccccc1SCc1ccccc1)CC(=O)NC(C)(C)C
InChIInChI=1S/C22H29N3O2S/c1-22(2,3)24-21(27)15-25(4)14-20(26)23-18-12-8-9-13-19(18)28-16-17-10-6-5-7-11-17/h5-13H,14-16H2,1-4H3,(H,23,26)(H,24,27)/p+1
InChIKeyURYAIGKRGLHMJE-UHFFFAOYSA-O
MW400.57 g/mol
LogP2.35
Rot. Bonds8

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

[2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium (PubChem CID 8768505) has the molecular formula C22H30N3O2S+ and a molecular weight of 400.57 g/mol. Its IUPAC name is [2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
PubChem CID8768505
Molecular FormulaC22H30N3O2S+
Molecular Weight400.57 g/mol
Exact Mass400.21
IUPAC Name[2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccccc1SCc1ccccc1)CC(=O)NC(C)(C)C
InChIInChI=1S/C22H29N3O2S/c1-22(2,3)24-21(27)15-25(4)14-20(26)23-18-12-8-9-13-19(18)28-16-17-10-6-5-7-11-17/h5-13H,14-16H2,1-4H3,(H,23,26)(H,24,27)/p+1
InChIKeyURYAIGKRGLHMJE-UHFFFAOYSA-O
XLogP2.35
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-ethylazanium
CID 9039366
[2-(tert-butylamino)-2-oxoethyl]-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8756671
[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
CID 8768897
[2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium
CID 8766730
[2-(tert-butylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium
CID 8766744
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9105564
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[2-oxo-2-[[(2R)-2-phenylbutyl]amino]ethyl]azanium
CID 8558970
[2-(tert-butylamino)-2-oxoethyl]-[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl]-methylazanium
CID 8767029
methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8558945
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105317
2-(4-acetylpiperazin-1-ium-1-yl)-N-(2-benzylsulfanylphenyl)acetamide
CID 9033852
[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9041753

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium (CID 8768505) is [2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium is C[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]-methylazanium?
The InChIKey is URYAIGKRGLHMJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O2S/c1-22(2,3)24-21(27)15-25(4)14-20(26)23-18-12-8-9-13-19(18)28-16-17-10-6-5-7-11-17/h5-13H,14-16H2,1-4H3,(H,23,26)(H,24,27)/p+1.
What are the key properties of [2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium?
[2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium has a molecular weight of 400.57 g/mol, XLogP of 2.35, 8 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]-methylazanium is sourced from PubChem (CID 8768505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).