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

C12H15ClINO2S — CID 103800850

IUPAC3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide
SMILESO=C(NCCSCCCO)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H15ClINO2S/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)
InChIKeyWBGLROKRPXMZBS-UHFFFAOYSA-N
MW399.68 g/mol
LogP2.79
Rot. Bonds7

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

3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide (PubChem CID 103800850) has the molecular formula C12H15ClINO2S and a molecular weight of 399.68 g/mol. Its IUPAC name is 3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide
PubChem CID103800850
Molecular FormulaC12H15ClINO2S
Molecular Weight399.68 g/mol
Exact Mass398.96
IUPAC Name3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide
SMILESO=C(NCCSCCCO)c1ccc(I)c(Cl)c1
InChIInChI=1S/C12H15ClINO2S/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)
InChIKeyWBGLROKRPXMZBS-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

3-chloro-N-(4-hydroxybutyl)-4-iodobenzamide
CID 106842281
3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800743
5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-iodobenzamide
CID 103767292
3-chloro-4-iodo-N-(3-iodopropyl)benzamide
CID 103212807
3-chloro-N-decyl-4-iodobenzamide
CID 103222152
4-bromo-3-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800654
3-chloro-4-iodo-N-pent-4-ynylbenzamide
CID 103737066
3-amino-5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 114171675
3,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767454
3-chloro-N-(2,2-difluoroethyl)-4-iodobenzamide
CID 103737133
3-chloro-N-(3-hydroxybutyl)-4-iodobenzamide
CID 103736317
4-acetamido-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103767468

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide?
The IUPAC name of 3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide (CID 103800850) is 3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide.
What is the SMILES notation for 3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide?
The canonical SMILES for 3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide is O=C(NCCSCCCO)c1ccc(I)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide?
The InChIKey is WBGLROKRPXMZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClINO2S/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-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide?
3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-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 3-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-iodobenzamide is sourced from PubChem (CID 103800850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).