(2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-methylazanium

C22H20Cl2FN2OS+ — CID 2509388

IUPAC(2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C22H19Cl2FN2OS/c1-27(13-17-18(24)5-4-6-19(17)25)14-22(28)26-20-7-2-3-8-21(20)29-16-11-9-15(23)10-12-16/h2-12H,13-14H2,1H3,(H,26,28)/p+1
InChIKeyUTVBYMBGRQZBDJ-UHFFFAOYSA-O
MW450.39 g/mol
LogP4.94
Rot. Bonds7

About (2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-methylazanium

(2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-methylazanium (PubChem CID 2509388) has the molecular formula C22H20Cl2FN2OS+ and a molecular weight of 450.39 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-methylazanium
PubChem CID2509388
Molecular FormulaC22H20Cl2FN2OS+
Molecular Weight450.39 g/mol
Exact Mass449.07
IUPAC Name(2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)Cc1c(F)cccc1Cl
InChIInChI=1S/C22H19Cl2FN2OS/c1-27(13-17-18(24)5-4-6-19(17)25)14-22(28)26-20-7-2-3-8-21(20)29-16-11-9-15(23)10-12-16/h2-12H,13-14H2,1H3,(H,26,28)/p+1
InChIKeyUTVBYMBGRQZBDJ-UHFFFAOYSA-O
XLogP4.94
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 2714090
[2-(4-chloroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 9197307
(2-chloro-6-fluorophenyl)methyl-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9197321
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 9197253
(2-chloro-6-fluorophenyl)methyl-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9197230
(2-chloro-6-fluorophenyl)methyl-[2-(3,5-dimethylanilino)-2-oxoethyl]-methylazanium
CID 2657931
(2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 9197406
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105317
(2-chloro-6-fluorophenyl)methyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9197236
(2-chloro-6-fluorophenyl)methyl-methyl-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 9197353
(2-chloro-6-fluorophenyl)methyl-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-methylazanium
CID 9197396
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 4854500

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-methylazanium?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-methylazanium (CID 2509388) is (2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-methylazanium?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)Cc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-methylazanium?
The InChIKey is UTVBYMBGRQZBDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19Cl2FN2OS/c1-27(13-17-18(24)5-4-6-19(17)25)14-22(28)26-20-7-2-3-8-21(20)29-16-11-9-15(23)10-12-16/h2-12H,13-14H2,1H3,(H,26,28)/p+1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-methylazanium?
(2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-methylazanium has a molecular weight of 450.39 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 2509388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).