3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide

C22H20F3NO2S — CID 2413265

IUPAC3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C22H20F3NO2S/c23-16-10-11-17(20(25)19(16)24)26-22(27)21-15(12-29-13-6-2-1-3-7-13)14-8-4-5-9-18(14)28-21/h4-5,8-11,13H,1-3,6-7,12H2,(H,26,27)
InChIKeyZDOOQXYMDHXHTA-UHFFFAOYSA-N
MW419.47 g/mol
LogP6.67
Rot. Bonds5

About 3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide

3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide (PubChem CID 2413265) has the molecular formula C22H20F3NO2S and a molecular weight of 419.47 g/mol. Its IUPAC name is 3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
PubChem CID2413265
Molecular FormulaC22H20F3NO2S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1F)c1oc2ccccc2c1CSC1CCCCC1
InChIInChI=1S/C22H20F3NO2S/c23-16-10-11-17(20(25)19(16)24)26-22(27)21-15(12-29-13-6-2-1-3-7-13)14-8-4-5-9-18(14)28-21/h4-5,8-11,13H,1-3,6-7,12H2,(H,26,27)
InChIKeyZDOOQXYMDHXHTA-UHFFFAOYSA-N
XLogP6.67
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
3-(cyclohexylsulfanylmethyl)-N-cyclopropyl-1-benzofuran-2-carboxamide
CID 17476804
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
3-(cyclohexylsulfanylmethyl)-N-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
CID 4255361
3-(cyclohexylsulfanylmethyl)-N-(2,5-dimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 7962711
3-(cyclohexylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)-1-benzofuran-2-carboxamide
CID 55335238
3-(cyclohexylsulfanylmethyl)-N-[4-(dimethylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 26904913
3-(cyclohexylsulfanylmethyl)-N-(2-phenylethyl)-1-benzofuran-2-carboxamide
CID 7945777
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
CID 30272964
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2479592
3-(cyclohexylsulfanylmethyl)-N-[2-(furan-2-carbonylamino)ethyl]-1-benzofuran-2-carboxamide
CID 55549464
3-(cyclohexylsulfanylmethyl)-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120599514

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide (CID 2413265) is 3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide is O=C(Nc1ccc(F)c(F)c1F)c1oc2ccccc2c1CSC1CCCCC1.
What is the InChIKey of 3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide?
The InChIKey is ZDOOQXYMDHXHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO2S/c23-16-10-11-17(20(25)19(16)24)26-22(27)21-15(12-29-13-6-2-1-3-7-13)14-8-4-5-9-18(14)28-21/h4-5,8-11,13H,1-3,6-7,12H2,(H,26,27).
What are the key properties of 3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide?
3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide has a molecular weight of 419.47 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylsulfanylmethyl)-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2413265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).