3-iodo-4-octoxy-N-(trifluoromethylsulfonyl)benzamide

C16H21F3INO4S — CID 168826375

IUPAC3-iodo-4-octoxy-N-(trifluoromethylsulfonyl)benzamide
SMILESCCCCCCCCOc1ccc(C(=O)NS(=O)(=O)C(F)(F)F)cc1I
InChIInChI=1S/C16H21F3INO4S/c1-2-3-4-5-6-7-10-25-14-9-8-12(11-13(14)20)15(22)21-26(23,24)16(17,18)19/h8-9,11H,2-7,10H2,1H3,(H,21,22)
InChIKeyILMLVHJJEGROAP-UHFFFAOYSA-N
MW507.31 g/mol
LogP4.61
Rot. Bonds10

About 3-iodo-4-octoxy-N-(trifluoromethylsulfonyl)benzamide

3-iodo-4-octoxy-N-(trifluoromethylsulfonyl)benzamide (PubChem CID 168826375) has the molecular formula C16H21F3INO4S and a molecular weight of 507.31 g/mol. Its IUPAC name is 3-iodo-4-octoxy-N-(trifluoromethylsulfonyl)benzamide.

Molecular Properties

Compound Name3-iodo-4-octoxy-N-(trifluoromethylsulfonyl)benzamide
PubChem CID168826375
Molecular FormulaC16H21F3INO4S
Molecular Weight507.31 g/mol
Exact Mass507.02
IUPAC Name3-iodo-4-octoxy-N-(trifluoromethylsulfonyl)benzamide
SMILESCCCCCCCCOc1ccc(C(=O)NS(=O)(=O)C(F)(F)F)cc1I
InChIInChI=1S/C16H21F3INO4S/c1-2-3-4-5-6-7-10-25-14-9-8-12(11-13(14)20)15(22)21-26(23,24)16(17,18)19/h8-9,11H,2-7,10H2,1H3,(H,21,22)
InChIKeyILMLVHJJEGROAP-UHFFFAOYSA-N
XLogP4.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.31
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-hexoxy-3-iodobenzoic acid
CID 44828901
2-heptoxy-5-hydroxy-N-(trifluoromethylsulfonyl)benzamide
CID 168826178
3,4-di(tridecoxy)benzoic acid
CID 66940296
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3,4-didodecoxybenzamide
CID 101427382
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
3,4-dipentoxy-N-propan-2-ylbenzamide
CID 3575779
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
3-chlorosulfonyl-4-heptoxybenzoic acid
CID 43327834
3-iodo-4-octoxyaniline
CID 66093383
1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene
CID 161204847
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-octoxy-N-(trifluoromethylsulfonyl)benzamide?
The IUPAC name of 3-iodo-4-octoxy-N-(trifluoromethylsulfonyl)benzamide (CID 168826375) is 3-iodo-4-octoxy-N-(trifluoromethylsulfonyl)benzamide.
What is the SMILES notation for 3-iodo-4-octoxy-N-(trifluoromethylsulfonyl)benzamide?
The canonical SMILES for 3-iodo-4-octoxy-N-(trifluoromethylsulfonyl)benzamide is CCCCCCCCOc1ccc(C(=O)NS(=O)(=O)C(F)(F)F)cc1I.
What is the InChIKey of 3-iodo-4-octoxy-N-(trifluoromethylsulfonyl)benzamide?
The InChIKey is ILMLVHJJEGROAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3INO4S/c1-2-3-4-5-6-7-10-25-14-9-8-12(11-13(14)20)15(22)21-26(23,24)16(17,18)19/h8-9,11H,2-7,10H2,1H3,(H,21,22).
What are the key properties of 3-iodo-4-octoxy-N-(trifluoromethylsulfonyl)benzamide?
3-iodo-4-octoxy-N-(trifluoromethylsulfonyl)benzamide has a molecular weight of 507.31 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-octoxy-N-(trifluoromethylsulfonyl)benzamide is sourced from PubChem (CID 168826375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).