5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide

C12H15ClINO2S — CID 103767292

IUPAC5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide
SMILESO=C(NCCSCCCO)c1cc(Cl)ccc1I
InChIInChI=1S/C12H15ClINO2S/c13-9-2-3-11(14)10(8-9)12(17)15-4-7-18-6-1-5-16/h2-3,8,16H,1,4-7H2,(H,15,17)
InChIKeyQWEHGCJNAFCOAF-UHFFFAOYSA-N
MW399.68 g/mol
LogP2.79
Rot. Bonds7

About 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide

5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide (PubChem CID 103767292) has the molecular formula C12H15ClINO2S and a molecular weight of 399.68 g/mol. Its IUPAC name is 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide
PubChem CID103767292
Molecular FormulaC12H15ClINO2S
Molecular Weight399.68 g/mol
Exact Mass398.96
IUPAC Name5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide
SMILESO=C(NCCSCCCO)c1cc(Cl)ccc1I
InChIInChI=1S/C12H15ClINO2S/c13-9-2-3-11(14)10(8-9)12(17)15-4-7-18-6-1-5-16/h2-3,8,16H,1,4-7H2,(H,15,17)
InChIKeyQWEHGCJNAFCOAF-UHFFFAOYSA-N
XLogP2.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.68
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(5-hydroxypentyl)-2-iodobenzamide
CID 107342948
5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methoxybenzamide
CID 103767358
3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide
CID 103800850
N-(5-amino-5-oxopentyl)-5-chloro-2-iodobenzamide
CID 103896306
3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800743
3,6-dichloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
CID 103800775
5-chloro-N-[3-(2-chloroethoxy)propyl]-2-iodobenzamide
CID 114171392
5-chloro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-iodobenzamide
CID 104957603
5-chloro-N-(2-cyclobutylethyl)-2-iodobenzamide
CID 103747308
2-amino-5-hydroxy-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 106308498
3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 114171675
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-methyl-5-nitrobenzamide
CID 103767451

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide?
The IUPAC name of 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide (CID 103767292) is 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide.
What is the SMILES notation for 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide?
The canonical SMILES for 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide is O=C(NCCSCCCO)c1cc(Cl)ccc1I.
What is the InChIKey of 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide?
The InChIKey is QWEHGCJNAFCOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClINO2S/c13-9-2-3-11(14)10(8-9)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 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide?
5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide has a molecular weight of 399.68 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide is sourced from PubChem (CID 103767292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).