[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium

C19H23F2N2O3S+ — CID 2698955

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)CC(=O)Nc2ccc(SC(F)F)cc2)c(OC)c1
InChIInChI=1S/C19H22F2N2O3S/c1-23(11-13-4-7-15(25-2)10-17(13)26-3)12-18(24)22-14-5-8-16(9-6-14)27-19(20)21/h4-10,19H,11-12H2,1-3H3,(H,22,24)/p+1
InChIKeyOOXJQLACHRRKIU-UHFFFAOYSA-O
MW397.47 g/mol
LogP2.67
Rot. Bonds9

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium (PubChem CID 2698955) has the molecular formula C19H23F2N2O3S+ and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium
PubChem CID2698955
Molecular FormulaC19H23F2N2O3S+
Molecular Weight397.47 g/mol
Exact Mass397.14
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)CC(=O)Nc2ccc(SC(F)F)cc2)c(OC)c1
InChIInChI=1S/C19H22F2N2O3S/c1-23(11-13-4-7-15(25-2)10-17(13)26-3)12-18(24)22-14-5-8-16(9-6-14)27-19(20)21/h4-10,19H,11-12H2,1-3H3,(H,22,24)/p+1
InChIKeyOOXJQLACHRRKIU-UHFFFAOYSA-O
XLogP2.67
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9101248
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethylphenyl)methyl]-methylazanium
CID 9045154
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium
CID 9101079
(2,4-dimethoxyphenyl)methyl-methyl-[2-[4-(morpholin-4-ium-4-ylmethyl)anilino]-2-oxoethyl]azanium
CID 8845878
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2451609
(2,4-dimethoxyphenyl)methyl-methyl-[2-(3-methylsulfonylanilino)-2-oxoethyl]azanium
CID 8845921
N-[4-(difluoromethoxy)phenyl]-2-(2,4-dimethoxyphenyl)acetamide
CID 9427797
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-[(2,3-dimethoxyphenyl)methyl]-methylazanium
CID 9196740
(3,4-dimethoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2657497
[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2534470
2-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)acetamide
CID 9400761
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222891

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium (CID 2698955) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium is COc1ccc(C[NH+](C)CC(=O)Nc2ccc(SC(F)F)cc2)c(OC)c1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium?
The InChIKey is OOXJQLACHRRKIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22F2N2O3S/c1-23(11-13-4-7-15(25-2)10-17(13)26-3)12-18(24)22-14-5-8-16(9-6-14)27-19(20)21/h4-10,19H,11-12H2,1-3H3,(H,22,24)/p+1.
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium has a molecular weight of 397.47 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 2698955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).