3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide

C10H9F3INO2S — CID 104627726

IUPAC3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
SMILESO=C(NCCSC(F)(F)F)c1ccc(I)c(O)c1
InChIInChI=1S/C10H9F3INO2S/c11-10(12,13)18-4-3-15-9(17)6-1-2-7(14)8(16)5-6/h1-2,5,16H,3-4H2,(H,15,17)
InChIKeyCEFPHHKAKQFVNT-UHFFFAOYSA-N
MW391.15 g/mol
LogP2.98
Rot. Bonds4

About 3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide

3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide (PubChem CID 104627726) has the molecular formula C10H9F3INO2S and a molecular weight of 391.15 g/mol. Its IUPAC name is 3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
PubChem CID104627726
Molecular FormulaC10H9F3INO2S
Molecular Weight391.15 g/mol
Exact Mass390.94
IUPAC Name3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
SMILESO=C(NCCSC(F)(F)F)c1ccc(I)c(O)c1
InChIInChI=1S/C10H9F3INO2S/c11-10(12,13)18-4-3-15-9(17)6-1-2-7(14)8(16)5-6/h1-2,5,16H,3-4H2,(H,15,17)
InChIKeyCEFPHHKAKQFVNT-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.15
LogP ≤ 52.98
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-hydroxy-4-iodo-N-(4,4,4-trifluorobutyl)benzamide
CID 104629259
N-(2-cyclopropylethyl)-3-hydroxy-4-iodobenzamide
CID 104628967
N-(2-cyanoethyl)-3-hydroxy-4-iodobenzamide
CID 107168316
1,1-difluoro-2-[(3-hydroxy-4-iodobenzoyl)amino]ethanesulfonic acid
CID 167388367
3,5-diamino-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 113228248
N-hexyl-3-hydroxy-4-iodobenzamide
CID 104627562
N-(2-ethylsulfonylethyl)-3-hydroxy-4-iodobenzamide
CID 104628255
3-hydroxy-4-iodo-N-(3-methylsulfanylbutyl)benzamide
CID 113434734
3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 103873119
3-(3-aminoprop-1-ynyl)-4-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432498
3-hydroxy-4-iodo-N-(2-piperidin-1-ylethyl)benzamide
CID 104627715
N-[3-(butan-2-ylamino)-3-oxopropyl]-3-hydroxy-4-iodobenzamide
CID 104627763

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The IUPAC name of 3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide (CID 104627726) is 3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The canonical SMILES for 3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide is O=C(NCCSC(F)(F)F)c1ccc(I)c(O)c1.
What is the InChIKey of 3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
The InChIKey is CEFPHHKAKQFVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3INO2S/c11-10(12,13)18-4-3-15-9(17)6-1-2-7(14)8(16)5-6/h1-2,5,16H,3-4H2,(H,15,17).
What are the key properties of 3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide?
3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide has a molecular weight of 391.15 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-iodo-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 104627726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).