[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

C19H22FN4O3S+ — CID 9041753

IUPAC[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccccc1SCC(N)=O
InChIInChI=1S/C19H21FN4O3S/c1-24(10-18(26)22-14-6-4-5-13(20)9-14)11-19(27)23-15-7-2-3-8-16(15)28-12-17(21)25/h2-9H,10-12H2,1H3,(H2,21,25)(H,22,26)(H,23,27)/p+1
InChIKeyNEQFVTVBKPTFKT-UHFFFAOYSA-O
MW405.48 g/mol
LogP0.50
Rot. Bonds9

About [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium

[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9041753) has the molecular formula C19H22FN4O3S+ and a molecular weight of 405.48 g/mol. Its IUPAC name is [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID9041753
Molecular FormulaC19H22FN4O3S+
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccccc1SCC(N)=O
InChIInChI=1S/C19H21FN4O3S/c1-24(10-18(26)22-14-6-4-5-13(20)9-14)11-19(27)23-15-7-2-3-8-16(15)28-12-17(21)25/h2-9H,10-12H2,1H3,(H2,21,25)(H,22,26)(H,23,27)/p+1
InChIKeyNEQFVTVBKPTFKT-UHFFFAOYSA-O
XLogP0.50
TPSA105.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658603
[2-(2-benzoylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250766
[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium
CID 9041896
[2-(3-acetylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250573
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250684
[2-(2,5-dimethylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2714120
2-[2-[(3-methylphenyl)carbamoylamino]phenyl]sulfanylacetamide
CID 7997045
[(2S)-1-amino-1-oxopropan-2-yl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9223811
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]ethyl]azanium
CID 8847189
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]azanium
CID 9223749
2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-N-(3-propan-2-ylphenyl)acetamide
CID 46700581
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]azanium
CID 9168756

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium (CID 9041753) is [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccccc1SCC(N)=O.
What is the InChIKey of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is NEQFVTVBKPTFKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21FN4O3S/c1-24(10-18(26)22-14-6-4-5-13(20)9-14)11-19(27)23-15-7-2-3-8-16(15)28-12-17(21)25/h2-9H,10-12H2,1H3,(H2,21,25)(H,22,26)(H,23,27)/p+1.
What are the key properties of [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium?
[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 405.48 g/mol, XLogP of 0.50, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9041753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).