[2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C17H19F2N2OS+ — CID 9199222

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)Nc2cc(F)ccc2F)cc1
InChIInChI=1S/C17H18F2N2OS/c1-21(10-12-3-6-14(23-2)7-4-12)11-17(22)20-16-9-13(18)5-8-15(16)19/h3-9H,10-11H2,1-2H3,(H,20,22)/p+1
InChIKeyKIYIXWFCPOFQGK-UHFFFAOYSA-O
MW337.42 g/mol
LogP2.34
Rot. Bonds6

About [2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 9199222) has the molecular formula C17H19F2N2OS+ and a molecular weight of 337.42 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID9199222
Molecular FormulaC17H19F2N2OS+
Molecular Weight337.42 g/mol
Exact Mass337.12
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)Nc2cc(F)ccc2F)cc1
InChIInChI=1S/C17H18F2N2OS/c1-21(10-12-3-6-14(23-2)7-4-12)11-17(22)20-16-9-13(18)5-8-15(16)19/h3-9H,10-11H2,1-2H3,(H,20,22)/p+1
InChIKeyKIYIXWFCPOFQGK-UHFFFAOYSA-O
XLogP2.34
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699474
(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199091
[2-(2,5-difluoroanilino)-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045612
[2-(2,5-difluoroanilino)-2-oxoethyl]-[2-(dimethylamino)-2-oxoethyl]-methylazanium
CID 8712228
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2451609
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024780
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8767584
[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699472
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9023767
[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9025268
[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2534470
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028549

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 9199222) is [2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is CSc1ccc(C[NH+](C)CC(=O)Nc2cc(F)ccc2F)cc1.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is KIYIXWFCPOFQGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18F2N2OS/c1-21(10-12-3-6-14(23-2)7-4-12)11-17(22)20-16-9-13(18)5-8-15(16)19/h3-9H,10-11H2,1-2H3,(H,20,22)/p+1.
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 337.42 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 9199222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).