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

C12H15ClFNO2S — CID 103800743

IUPAC3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
SMILESO=C(NCCSCCCO)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2S/c13-10-8-9(2-3-11(10)14)12(17)15-4-7-18-6-1-5-16/h2-3,8,16H,1,4-7H2,(H,15,17)
InChIKeySDYIJVVJNPXHCG-UHFFFAOYSA-N
MW291.77 g/mol
LogP2.32
Rot. Bonds7

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

3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide (PubChem CID 103800743) has the molecular formula C12H15ClFNO2S and a molecular weight of 291.77 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
PubChem CID103800743
Molecular FormulaC12H15ClFNO2S
Molecular Weight291.77 g/mol
Exact Mass291.05
IUPAC Name3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
SMILESO=C(NCCSCCCO)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2S/c13-10-8-9(2-3-11(10)14)12(17)15-4-7-18-6-1-5-16/h2-3,8,16H,1,4-7H2,(H,15,17)
InChIKeySDYIJVVJNPXHCG-UHFFFAOYSA-N
XLogP2.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 52.32
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-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide
CID 103800850
4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800654
3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767454
3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 114171675
3-chloro-4-fluoro-N-(3-methoxypropyl)benzamide
CID 110764723
5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide
CID 103767292
2,3,4,5,6-pentafluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 106306029
4-acetamido-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767468
2-[(3-chloro-4-fluorobenzoyl)amino]acetic acid
CID 80502677
4-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 113264624
5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxybenzamide
CID 103767358
2-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-6-methylpyridine-4-carboxamide
CID 104954990

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide (CID 103800743) is 3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide is O=C(NCCSCCCO)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
The InChIKey is SDYIJVVJNPXHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2S/c13-10-8-9(2-3-11(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 3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide?
3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide has a molecular weight of 291.77 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 103800743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).