4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide

C15H13BrFNOS — CID 107025551

IUPAC4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide
SMILESCC(NC(=O)c1ccc(Br)cc1S)c1cccc(F)c1
InChIInChI=1S/C15H13BrFNOS/c1-9(10-3-2-4-12(17)7-10)18-15(19)13-6-5-11(16)8-14(13)20/h2-9,20H,1H3,(H,18,19)
InChIKeyFVHHIQFPWHZXHE-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.37
Rot. Bonds3

About 4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide

4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide (PubChem CID 107025551) has the molecular formula C15H13BrFNOS and a molecular weight of 354.24 g/mol. Its IUPAC name is 4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide
PubChem CID107025551
Molecular FormulaC15H13BrFNOS
Molecular Weight354.24 g/mol
Exact Mass352.99
IUPAC Name4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide
SMILESCC(NC(=O)c1ccc(Br)cc1S)c1cccc(F)c1
InChIInChI=1S/C15H13BrFNOS/c1-9(10-3-2-4-12(17)7-10)18-15(19)13-6-5-11(16)8-14(13)20/h2-9,20H,1H3,(H,18,19)
InChIKeyFVHHIQFPWHZXHE-UHFFFAOYSA-N
XLogP4.37
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide
CID 103601942
4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-methoxybenzamide
CID 78987865
2-bromo-4-fluoro-N-[1-(3-fluorophenyl)ethyl]benzamide
CID 51206122
N-[1-(3-bromophenyl)ethyl]-4-fluoro-2-hydroxybenzamide
CID 107015012
2-amino-4-bromo-N-[(1S)-1-(3-bromophenyl)ethyl]benzamide
CID 81376479
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-fluorobenzamide
CID 46582103
N-[1-(3-fluorophenyl)ethyl]-4-sulfanylbenzamide
CID 107025556
3-bromo-N-[1-(3-bromophenyl)ethyl]-2-fluorobenzamide
CID 107951327
2,4-dibromo-N-[1-(3-hydroxyphenyl)ethyl]benzamide
CID 103882711
N-[1-(3-aminophenyl)ethyl]-2-bromo-5-fluorobenzamide
CID 43297707
N-[1-(3-aminophenyl)ethyl]-5-bromo-2-fluorobenzamide
CID 43297640
2-bromo-4-fluoro-N-(1-phenylethyl)benzamide
CID 24708890

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide (CID 107025551) is 4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide is CC(NC(=O)c1ccc(Br)cc1S)c1cccc(F)c1.
What is the InChIKey of 4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide?
The InChIKey is FVHHIQFPWHZXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNOS/c1-9(10-3-2-4-12(17)7-10)18-15(19)13-6-5-11(16)8-14(13)20/h2-9,20H,1H3,(H,18,19).
What are the key properties of 4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide?
4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide has a molecular weight of 354.24 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide is sourced from PubChem (CID 107025551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).