N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide

C21H22ClFINOS — CID 121391203

IUPACN-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide
SMILESCC1(C)CCCC(Sc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2I)C1
InChIInChI=1S/C21H22ClFINOS/c1-21(2)9-3-4-15(12-21)27-19-10-13(5-8-18(19)24)20(26)25-14-6-7-17(23)16(22)11-14/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,25,26)
InChIKeyOJDWHIBHNNYROB-UHFFFAOYSA-N
MW517.84 g/mol
LogP7.40
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide

N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide (PubChem CID 121391203) has the molecular formula C21H22ClFINOS and a molecular weight of 517.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide
PubChem CID121391203
Molecular FormulaC21H22ClFINOS
Molecular Weight517.84 g/mol
Exact Mass517.01
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide
SMILESCC1(C)CCCC(Sc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2I)C1
InChIInChI=1S/C21H22ClFINOS/c1-21(2)9-3-4-15(12-21)27-19-10-13(5-8-18(19)24)20(26)25-14-6-7-17(23)16(22)11-14/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,25,26)
InChIKeyOJDWHIBHNNYROB-UHFFFAOYSA-N
XLogP7.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.84
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-iodo-3-(oxolan-3-ylsulfanyl)benzamide
CID 121391201
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide
CID 121364104
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-propylbenzamide
CID 121391204
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-ethenylbenzamide
CID 121391197
N-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)sulfanyl-4-methylbenzamide
CID 121370731
1-ethyl-4-[2-iodo-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylcyclohexane-1-carboxylic acid
CID 121391196
3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfanylcyclopentane-1-carboxylic acid
CID 121364084
4-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfanyl-1-methylcyclohexane-1-carboxylic acid
CID 121370711
4-chloro-3-cyclohexylsulfanyl-N-(3-fluorophenyl)benzamide
CID 145366635
N-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide
CID 121370723
N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 7668668
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-methylbenzamide;formaldehyde
CID 144890602

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide (CID 121391203) is N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide is CC1(C)CCCC(Sc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2I)C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide?
The InChIKey is OJDWHIBHNNYROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFINOS/c1-21(2)9-3-4-15(12-21)27-19-10-13(5-8-18(19)24)20(26)25-14-6-7-17(23)16(22)11-14/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,25,26).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide?
N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide has a molecular weight of 517.84 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(3,3-dimethylcyclohexyl)sulfanyl-4-iodobenzamide is sourced from PubChem (CID 121391203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).