4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide

C12H15BrFNO2S — CID 103800654

IUPAC4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
SMILESO=C(NCCSCCCO)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO2S/c13-10-3-2-9(8-11(10)14)12(17)15-4-7-18-6-1-5-16/h2-3,8,16H,1,4-7H2,(H,15,17)
InChIKeyHUKCMDVRJRKPTP-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.43
Rot. Bonds7

About 4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide

4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide (PubChem CID 103800654) has the molecular formula C12H15BrFNO2S and a molecular weight of 336.23 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
PubChem CID103800654
Molecular FormulaC12H15BrFNO2S
Molecular Weight336.23 g/mol
Exact Mass335.00
IUPAC Name4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
SMILESO=C(NCCSCCCO)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO2S/c13-10-3-2-9(8-11(10)14)12(17)15-4-7-18-6-1-5-16/h2-3,8,16H,1,4-7H2,(H,15,17)
InChIKeyHUKCMDVRJRKPTP-UHFFFAOYSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800743
3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767454
4-bromo-3-fluoro-N-(2-fluoroethyl)benzamide
CID 130478173
2-bromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-(trifluoromethyl)benzamide
CID 103819806
3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide
CID 103800850
4-bromo-N-[3-[(3-bromobenzoyl)amino]propyl]-3-fluorobenzamide
CID 60622543
2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 106306029
4-bromo-3-fluoro-N-(5-methoxypentyl)benzamide
CID 113228456
4-bromo-3-fluoro-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 47421922
4-acetamido-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767468
4-bromo-3-fluoro-N-(2-oxopropyl)benzamide
CID 64996616
4-bromo-3-fluoro-N-(2-methylsulfanylpropyl)benzamide
CID 115759502

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The IUPAC name of 4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide (CID 103800654) is 4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The canonical SMILES for 4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide is O=C(NCCSCCCO)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The InChIKey is HUKCMDVRJRKPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2S/c13-10-3-2-9(8-11(10)14)12(17)15-4-7-18-6-1-5-16/h2-3,8,16H,1,4-7H2,(H,15,17).
What are the key properties of 4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide has a molecular weight of 336.23 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 103800654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).