[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-1-carbamoylcyclohexyl] ethanesulfonate

C24H34N2O5S — CID 123556221

IUPAC[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-1-carbamoylcyclohexyl] ethanesulfonate
SMILESCCS(=O)(=O)OC1(C(N)=O)CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIInChI=1S/C24H34N2O5S/c1-2-32(28,29)31-24(23(25)27)12-7-18(8-13-24)9-14-26-15-10-19(11-16-26)21-17-30-22-6-4-3-5-20(21)22/h3-6,17-19H,2,7-16H2,1H3,(H2,25,27)
InChIKeyAIJAFTGQRWVAPQ-UHFFFAOYSA-N
MW462.61 g/mol
LogP3.78
Rot. Bonds8

About [4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-1-carbamoylcyclohexyl] ethanesulfonate

[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-1-carbamoylcyclohexyl] ethanesulfonate (PubChem CID 123556221) has the molecular formula C24H34N2O5S and a molecular weight of 462.61 g/mol. Its IUPAC name is [4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-1-carbamoylcyclohexyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-1-carbamoylcyclohexyl] ethanesulfonate
PubChem CID123556221
Molecular FormulaC24H34N2O5S
Molecular Weight462.61 g/mol
Exact Mass462.22
IUPAC Name[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-1-carbamoylcyclohexyl] ethanesulfonate
SMILESCCS(=O)(=O)OC1(C(N)=O)CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1
InChIInChI=1S/C24H34N2O5S/c1-2-32(28,29)31-24(23(25)27)12-7-18(8-13-24)9-14-26-15-10-19(11-16-26)21-17-30-22-6-4-3-5-20(21)22/h3-6,17-19H,2,7-16H2,1H3,(H2,25,27)
InChIKeyAIJAFTGQRWVAPQ-UHFFFAOYSA-N
XLogP3.78
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-N-(methylsulfamoyl)cyclohexan-1-amine
CID 71002623
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-hydroxy-2-methylpropanamide
CID 70675059
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-methylsulfonylbenzamide
CID 70675575
4-amino-N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]benzamide
CID 89137865
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-cyclobutylacetamide
CID 70674143
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-(oxetan-3-yl)acetamide
CID 70675532
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-N',N'-dimethylbutanediamide
CID 70673789
4-(1-benzofuran-3-yl)-1-methylpiperidine
CID 20758862
N-[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 70675484
4-(1-benzofuran-3-yl)piperidine-1-carboxylic acid
CID 21105470
[1-carbamoyl-4-[2-[4-(2,3-dihydro-1-benzofuran-4-yl)piperidin-1-yl]ethyl]cyclohexyl] pentanoate
CID 123928811
[1-carbamoyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]cyclohexyl] 3-methylbut-2-enoate
CID 90806821

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-1-carbamoylcyclohexyl] ethanesulfonate?
The IUPAC name of [4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-1-carbamoylcyclohexyl] ethanesulfonate (CID 123556221) is [4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-1-carbamoylcyclohexyl] ethanesulfonate.
What is the SMILES notation for [4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-1-carbamoylcyclohexyl] ethanesulfonate?
The canonical SMILES for [4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-1-carbamoylcyclohexyl] ethanesulfonate is CCS(=O)(=O)OC1(C(N)=O)CCC(CCN2CCC(c3coc4ccccc34)CC2)CC1.
What is the InChIKey of [4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-1-carbamoylcyclohexyl] ethanesulfonate?
The InChIKey is AIJAFTGQRWVAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O5S/c1-2-32(28,29)31-24(23(25)27)12-7-18(8-13-24)9-14-26-15-10-19(11-16-26)21-17-30-22-6-4-3-5-20(21)22/h3-6,17-19H,2,7-16H2,1H3,(H2,25,27).
What are the key properties of [4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-1-carbamoylcyclohexyl] ethanesulfonate?
[4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-1-carbamoylcyclohexyl] ethanesulfonate has a molecular weight of 462.61 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(1-benzofuran-3-yl)piperidin-1-yl]ethyl]-1-carbamoylcyclohexyl] ethanesulfonate is sourced from PubChem (CID 123556221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).