2-bromo-N-[1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C19H20BrFN2O2S — CID 4779530

IUPAC2-bromo-N-[1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H20BrFN2O2S/c1-26-11-10-17(23-18(24)15-4-2-3-5-16(15)20)19(25)22-12-13-6-8-14(21)9-7-13/h2-9,17H,10-12H2,1H3,(H,22,25)(H,23,24)
InChIKeyWIIRKLNGDBZFML-UHFFFAOYSA-N
MW439.35 g/mol
LogP3.76
Rot. Bonds8

About 2-bromo-N-[1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-bromo-N-[1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 4779530) has the molecular formula C19H20BrFN2O2S and a molecular weight of 439.35 g/mol. Its IUPAC name is 2-bromo-N-[1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID4779530
Molecular FormulaC19H20BrFN2O2S
Molecular Weight439.35 g/mol
Exact Mass438.04
IUPAC Name2-bromo-N-[1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H20BrFN2O2S/c1-26-11-10-17(23-18(24)15-4-2-3-5-16(15)20)19(25)22-12-13-6-8-14(21)9-7-13/h2-9,17H,10-12H2,1H3,(H,22,25)(H,23,24)
InChIKeyWIIRKLNGDBZFML-UHFFFAOYSA-N
XLogP3.76
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 4779530) is 2-bromo-N-[1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1Br)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-bromo-N-[1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is WIIRKLNGDBZFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O2S/c1-26-11-10-17(23-18(24)15-4-2-3-5-16(15)20)19(25)22-12-13-6-8-14(21)9-7-13/h2-9,17H,10-12H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 2-bromo-N-[1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-bromo-N-[1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 439.35 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 4779530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).