N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide

C17H14ClFINO2S — CID 121391201

IUPACN-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(I)c(SC2CCOC2)c1
InChIInChI=1S/C17H14ClFINO2S/c18-13-8-11(2-3-14(13)19)21-17(22)10-1-4-15(20)16(7-10)24-12-5-6-23-9-12/h1-4,7-8,12H,5-6,9H2,(H,21,22)
InChIKeyCUEWUUBVPBZKCN-UHFFFAOYSA-N
MW477.73 g/mol
LogP5.22
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide

N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide (PubChem CID 121391201) has the molecular formula C17H14ClFINO2S and a molecular weight of 477.73 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide
PubChem CID121391201
Molecular FormulaC17H14ClFINO2S
Molecular Weight477.73 g/mol
Exact Mass476.95
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(I)c(SC2CCOC2)c1
InChIInChI=1S/C17H14ClFINO2S/c18-13-8-11(2-3-14(13)19)21-17(22)10-1-4-15(20)16(7-10)24-12-5-6-23-9-12/h1-4,7-8,12H,5-6,9H2,(H,21,22)
InChIKeyCUEWUUBVPBZKCN-UHFFFAOYSA-N
XLogP5.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.73
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide
CID 121391203
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide
CID 121364104
3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid
CID 121364084
N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide
CID 121370731
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-ethenylbenzamide
CID 121391197
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-propylbenzamide
CID 121391204
1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid
CID 121391196
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzamide
CID 110764768
4-[(3-chloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 43386528
4-chloro-N-(3-chloro-4-fluorophenyl)-3-sulfanylbenzamide
CID 167246589
N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 7668668
N-(3-chloro-4-fluorophenyl)-3,5-dimethylbenzamide
CID 918547

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide (CID 121391201) is N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide is O=C(Nc1ccc(F)c(Cl)c1)c1ccc(I)c(SC2CCOC2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide?
The InChIKey is CUEWUUBVPBZKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFINO2S/c18-13-8-11(2-3-14(13)19)21-17(22)10-1-4-15(20)16(7-10)24-12-5-6-23-9-12/h1-4,7-8,12H,5-6,9H2,(H,21,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide?
N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide has a molecular weight of 477.73 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide is sourced from PubChem (CID 121391201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).