4-(2,3-dihydro-1-benzofuran-4-yl)-1-[2-[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]ethyl]piperidine

C28H36FNO3S — CID 149456031

IUPAC4-(2,3-dihydro-1-benzofuran-4-yl)-1-[2-[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]ethyl]piperidine
SMILESO=S(=O)(CC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H36FNO3S/c29-24-8-10-25(11-9-24)34(31,32)20-22-6-4-21(5-7-22)12-16-30-17-13-23(14-18-30)26-2-1-3-28-27(26)15-19-33-28/h1-3,8-11,21-23H,4-7,12-20H2
InChIKeyYYONMJKUSKWFMN-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.61
Rot. Bonds7

About 4-(2,3-dihydro-1-benzofuran-4-yl)-1-[2-[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]ethyl]piperidine

4-(2,3-dihydro-1-benzofuran-4-yl)-1-[2-[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]ethyl]piperidine (PubChem CID 149456031) has the molecular formula C28H36FNO3S and a molecular weight of 485.67 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-4-yl)-1-[2-[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]ethyl]piperidine.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-4-yl)-1-[2-[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]ethyl]piperidine
PubChem CID149456031
Molecular FormulaC28H36FNO3S
Molecular Weight485.67 g/mol
Exact Mass485.24
IUPAC Name4-(2,3-dihydro-1-benzofuran-4-yl)-1-[2-[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]ethyl]piperidine
SMILESO=S(=O)(CC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(F)cc1
InChIInChI=1S/C28H36FNO3S/c29-24-8-10-25(11-9-24)34(31,32)20-22-6-4-21(5-7-22)12-16-30-17-13-23(14-18-30)26-2-1-3-28-27(26)15-19-33-28/h1-3,8-11,21-23H,4-7,12-20H2
InChIKeyYYONMJKUSKWFMN-UHFFFAOYSA-N
XLogP5.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-4-yl)-1-[2-[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]ethyl]piperidine?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-4-yl)-1-[2-[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]ethyl]piperidine (CID 149456031) is 4-(2,3-dihydro-1-benzofuran-4-yl)-1-[2-[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]ethyl]piperidine.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-4-yl)-1-[2-[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]ethyl]piperidine?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-4-yl)-1-[2-[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]ethyl]piperidine is O=S(=O)(CC1CCC(CCN2CCC(c3cccc4c3CCO4)CC2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-4-yl)-1-[2-[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]ethyl]piperidine?
The InChIKey is YYONMJKUSKWFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FNO3S/c29-24-8-10-25(11-9-24)34(31,32)20-22-6-4-21(5-7-22)12-16-30-17-13-23(14-18-30)26-2-1-3-28-27(26)15-19-33-28/h1-3,8-11,21-23H,4-7,12-20H2.
What are the key properties of 4-(2,3-dihydro-1-benzofuran-4-yl)-1-[2-[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]ethyl]piperidine?
4-(2,3-dihydro-1-benzofuran-4-yl)-1-[2-[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]ethyl]piperidine has a molecular weight of 485.67 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-4-yl)-1-[2-[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]ethyl]piperidine is sourced from PubChem (CID 149456031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).