2-[[2-(4-bromophenyl)sulfanylacetyl]-methylamino]-N-(3-fluorophenyl)acetamide

C17H16BrFN2O2S — CID 9439154

IUPAC2-[[2-(4-bromophenyl)sulfanylacetyl]-methylamino]-N-(3-fluorophenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C17H16BrFN2O2S/c1-21(10-16(22)20-14-4-2-3-13(19)9-14)17(23)11-24-15-7-5-12(18)6-8-15/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyHZSSAQGYYGBAKJ-UHFFFAOYSA-N
MW411.30 g/mol
LogP3.78
Rot. Bonds6

About 2-[[2-(4-bromophenyl)sulfanylacetyl]-methylamino]-N-(3-fluorophenyl)acetamide

2-[[2-(4-bromophenyl)sulfanylacetyl]-methylamino]-N-(3-fluorophenyl)acetamide (PubChem CID 9439154) has the molecular formula C17H16BrFN2O2S and a molecular weight of 411.30 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)sulfanylacetyl]-methylamino]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)sulfanylacetyl]-methylamino]-N-(3-fluorophenyl)acetamide
PubChem CID9439154
Molecular FormulaC17H16BrFN2O2S
Molecular Weight411.30 g/mol
Exact Mass410.01
IUPAC Name2-[[2-(4-bromophenyl)sulfanylacetyl]-methylamino]-N-(3-fluorophenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(F)c1)C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C17H16BrFN2O2S/c1-21(10-16(22)20-14-4-2-3-13(19)9-14)17(23)11-24-15-7-5-12(18)6-8-15/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyHZSSAQGYYGBAKJ-UHFFFAOYSA-N
XLogP3.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)sulfanylacetyl]-methylamino]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-(4-bromophenyl)sulfanylacetyl]-methylamino]-N-(3-fluorophenyl)acetamide (CID 9439154) is 2-[[2-(4-bromophenyl)sulfanylacetyl]-methylamino]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-(4-bromophenyl)sulfanylacetyl]-methylamino]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-(4-bromophenyl)sulfanylacetyl]-methylamino]-N-(3-fluorophenyl)acetamide is CN(CC(=O)Nc1cccc(F)c1)C(=O)CSc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-(4-bromophenyl)sulfanylacetyl]-methylamino]-N-(3-fluorophenyl)acetamide?
The InChIKey is HZSSAQGYYGBAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O2S/c1-21(10-16(22)20-14-4-2-3-13(19)9-14)17(23)11-24-15-7-5-12(18)6-8-15/h2-9H,10-11H2,1H3,(H,20,22).
What are the key properties of 2-[[2-(4-bromophenyl)sulfanylacetyl]-methylamino]-N-(3-fluorophenyl)acetamide?
2-[[2-(4-bromophenyl)sulfanylacetyl]-methylamino]-N-(3-fluorophenyl)acetamide has a molecular weight of 411.30 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)sulfanylacetyl]-methylamino]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 9439154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).