N-(4-bromo-2-fluorophenyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide

C15H14BrFN2OS — CID 3275582

IUPACN-(4-bromo-2-fluorophenyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide
SMILESO=C(CSCCc1ccccn1)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H14BrFN2OS/c16-11-4-5-14(13(17)9-11)19-15(20)10-21-8-6-12-3-1-2-7-18-12/h1-5,7,9H,6,8,10H2,(H,19,20)
InChIKeyRCRXFCLBYDMUBM-UHFFFAOYSA-N
MW369.26 g/mol
LogP3.90
Rot. Bonds6

About N-(4-bromo-2-fluorophenyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide

N-(4-bromo-2-fluorophenyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide (PubChem CID 3275582) has the molecular formula C15H14BrFN2OS and a molecular weight of 369.26 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide
PubChem CID3275582
Molecular FormulaC15H14BrFN2OS
Molecular Weight369.26 g/mol
Exact Mass368.00
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide
SMILESO=C(CSCCc1ccccn1)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H14BrFN2OS/c16-11-4-5-14(13(17)9-11)19-15(20)10-21-8-6-12-3-1-2-7-18-12/h1-5,7,9H,6,8,10H2,(H,19,20)
InChIKeyRCRXFCLBYDMUBM-UHFFFAOYSA-N
XLogP3.90
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide (CID 3275582) is N-(4-bromo-2-fluorophenyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide is O=C(CSCCc1ccccn1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide?
The InChIKey is RCRXFCLBYDMUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2OS/c16-11-4-5-14(13(17)9-11)19-15(20)10-21-8-6-12-3-1-2-7-18-12/h1-5,7,9H,6,8,10H2,(H,19,20).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide?
N-(4-bromo-2-fluorophenyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide has a molecular weight of 369.26 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-(2-pyridin-2-ylethylsulfanyl)acetamide is sourced from PubChem (CID 3275582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).