3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide

C17H15F3INO2S — CID 121391149

IUPAC3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC(O)CCSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1I
InChIInChI=1S/C17H15F3INO2S/c1-9(23)4-5-25-15-6-10(2-3-14(15)21)17(24)22-11-7-12(18)16(20)13(19)8-11/h2-3,6-9,23H,4-5H2,1H3,(H,22,24)
InChIKeyMEPAGFLRTDDXDF-UHFFFAOYSA-N
MW481.28 g/mol
LogP4.82
Rot. Bonds6

About 3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide

3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 121391149) has the molecular formula C17H15F3INO2S and a molecular weight of 481.28 g/mol. Its IUPAC name is 3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID121391149
Molecular FormulaC17H15F3INO2S
Molecular Weight481.28 g/mol
Exact Mass480.98
IUPAC Name3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide
SMILESCC(O)CCSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1I
InChIInChI=1S/C17H15F3INO2S/c1-9(23)4-5-25-15-6-10(2-3-14(15)21)17(24)22-11-7-12(18)16(20)13(19)8-11/h2-3,6-9,23H,4-5H2,1H3,(H,22,24)
InChIKeyMEPAGFLRTDDXDF-UHFFFAOYSA-N
XLogP4.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.28
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-propylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397494
4-fluoro-3-(4-hydroxybutylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 121364144
3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 121364031
1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid
CID 121391196
3-[(1-ethylcyclopropyl)methylsulfanyl]-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 145095059
4-chloro-3-hexan-3-ylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246696
4-chloro-3-(6-hydroxy-2-methyloctan-4-yl)sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 167246681
4-chloro-3-(5-methylhexan-3-ylsulfanyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130424951
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
3-benzylsulfanyl-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
CID 145366762
4-chloro-3-methylsulfanyl-N-(3,4,5-trifluorophenyl)benzamide;2-methylpent-4-en-1-amine
CID 145366739
4-chloro-3-[2-(2-hydroxypropyl)-5-methylcyclopentyl]sulfanyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130425274

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide (CID 121391149) is 3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide is CC(O)CCSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1I.
What is the InChIKey of 3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is MEPAGFLRTDDXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3INO2S/c1-9(23)4-5-25-15-6-10(2-3-14(15)21)17(24)22-11-7-12(18)16(20)13(19)8-11/h2-3,6-9,23H,4-5H2,1H3,(H,22,24).
What are the key properties of 3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide?
3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 481.28 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 121391149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).