[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C18H21F2N2OS2+ — CID 2451609

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C18H20F2N2OS2/c1-22(11-13-3-7-15(24-2)8-4-13)12-17(23)21-14-5-9-16(10-6-14)25-18(19)20/h3-10,18H,11-12H2,1-2H3,(H,21,23)/p+1
InChIKeyYIJVXMMGMGONAY-UHFFFAOYSA-O
MW383.51 g/mol
LogP3.38
Rot. Bonds8

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 2451609) has the molecular formula C18H21F2N2OS2+ and a molecular weight of 383.51 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID2451609
Molecular FormulaC18H21F2N2OS2+
Molecular Weight383.51 g/mol
Exact Mass383.11
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIInChI=1S/C18H20F2N2OS2/c1-22(11-13-3-7-15(24-2)8-4-13)12-17(23)21-14-5-9-16(10-6-14)25-18(19)20/h3-10,18H,11-12H2,1-2H3,(H,21,23)/p+1
InChIKeyYIJVXMMGMGONAY-UHFFFAOYSA-O
XLogP3.38
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199091
[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2534470
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198941
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045154
methyl-[(4-methylsulfanylphenyl)methyl]-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]azanium
CID 8592985
[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699472
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699478
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698955
[2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199222
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8767584
methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-[(4-methylsulfanylphenyl)methyl]azanium
CID 8595235
(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 2451609) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is CSc1ccc(C[NH+](C)CC(=O)Nc2ccc(SC(F)F)cc2)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is YIJVXMMGMGONAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20F2N2OS2/c1-22(11-13-3-7-15(24-2)8-4-13)12-17(23)21-14-5-9-16(10-6-14)25-18(19)20/h3-10,18H,11-12H2,1-2H3,(H,21,23)/p+1.
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 383.51 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 2451609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).