3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide

C12H15F2NO2S — CID 103767454

IUPAC3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
SMILESO=C(NCCSCCCO)c1cc(F)cc(F)c1
InChIInChI=1S/C12H15F2NO2S/c13-10-6-9(7-11(14)8-10)12(17)15-2-5-18-4-1-3-16/h6-8,16H,1-5H2,(H,15,17)
InChIKeyQCQJQCWFIUYLHX-UHFFFAOYSA-N
MW275.32 g/mol
LogP1.81
Rot. Bonds7

About 3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide

3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide (PubChem CID 103767454) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is 3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
PubChem CID103767454
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC Name3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
SMILESO=C(NCCSCCCO)c1cc(F)cc(F)c1
InChIInChI=1S/C12H15F2NO2S/c13-10-6-9(7-11(14)8-10)12(17)15-2-5-18-4-1-3-16/h6-8,16H,1-5H2,(H,15,17)
InChIKeyQCQJQCWFIUYLHX-UHFFFAOYSA-N
XLogP1.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 51.81
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

4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800654
3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800743
2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 106306029
3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 114171675
2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide
CID 104954990
2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide
CID 106305789
3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 81448854
4-acetamido-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767468
3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide
CID 103800850
2,5-dibromo-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiophene-3-carboxamide
CID 113264618
2-[2-[(3-bromo-5-fluorobenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242061
4-[(3,5-difluorobenzoyl)amino]butanoic acid
CID 16769702

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The IUPAC name of 3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide (CID 103767454) is 3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The canonical SMILES for 3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide is O=C(NCCSCCCO)c1cc(F)cc(F)c1.
What is the InChIKey of 3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The InChIKey is QCQJQCWFIUYLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c13-10-6-9(7-11(14)8-10)12(17)15-2-5-18-4-1-3-16/h6-8,16H,1-5H2,(H,15,17).
What are the key properties of 3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide has a molecular weight of 275.32 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 103767454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).