2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide

C18H19FN2O4S — CID 35495526

IUPAC2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCOc1cc(NC(=O)CSCC(=O)Nc2ccc(F)cc2)cc(OC)c1
InChIInChI=1S/C18H19FN2O4S/c1-24-15-7-14(8-16(9-15)25-2)21-18(23)11-26-10-17(22)20-13-5-3-12(19)4-6-13/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyXGBUBUQJBOSZRL-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.15
Rot. Bonds8

About 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide

2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 35495526) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
PubChem CID35495526
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
SMILESCOc1cc(NC(=O)CSCC(=O)Nc2ccc(F)cc2)cc(OC)c1
InChIInChI=1S/C18H19FN2O4S/c1-24-15-7-14(8-16(9-15)25-2)21-18(23)11-26-10-17(22)20-13-5-3-12(19)4-6-13/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyXGBUBUQJBOSZRL-UHFFFAOYSA-N
XLogP3.15
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide (CID 35495526) is 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide is COc1cc(NC(=O)CSCC(=O)Nc2ccc(F)cc2)cc(OC)c1.
What is the InChIKey of 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
The InChIKey is XGBUBUQJBOSZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c1-24-15-7-14(8-16(9-15)25-2)21-18(23)11-26-10-17(22)20-13-5-3-12(19)4-6-13/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide?
2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 378.43 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 35495526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).