[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone

C25H24ClFN2O3S — CID 58730588

IUPAC[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
SMILESCc1cccc(Cl)c1S(=O)(=O)Cc1cccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C25H24ClFN2O3S/c1-17-4-2-6-22(26)24(17)33(31,32)16-21-5-3-7-23(28-21)25(30)29-14-12-19(13-15-29)18-8-10-20(27)11-9-18/h2-11,19H,12-16H2,1H3
InChIKeyFOYOWILNBGZBGN-UHFFFAOYSA-N
MW487.00 g/mol
LogP5.18
Rot. Bonds5

About [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone

[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone (PubChem CID 58730588) has the molecular formula C25H24ClFN2O3S and a molecular weight of 487.00 g/mol. Its IUPAC name is [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
PubChem CID58730588
Molecular FormulaC25H24ClFN2O3S
Molecular Weight487.00 g/mol
Exact Mass486.12
IUPAC Name[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone
SMILESCc1cccc(Cl)c1S(=O)(=O)Cc1cccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C25H24ClFN2O3S/c1-17-4-2-6-22(26)24(17)33(31,32)16-21-5-3-7-23(28-21)25(30)29-14-12-19(13-15-29)18-8-10-20(27)11-9-18/h2-11,19H,12-16H2,1H3
InChIKeyFOYOWILNBGZBGN-UHFFFAOYSA-N
XLogP5.18
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
The IUPAC name of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone (CID 58730588) is [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone.
What is the SMILES notation for [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
The canonical SMILES for [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone is Cc1cccc(Cl)c1S(=O)(=O)Cc1cccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)n1.
What is the InChIKey of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
The InChIKey is FOYOWILNBGZBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O3S/c1-17-4-2-6-22(26)24(17)33(31,32)16-21-5-3-7-23(28-21)25(30)29-14-12-19(13-15-29)18-8-10-20(27)11-9-18/h2-11,19H,12-16H2,1H3.
What are the key properties of [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone?
[6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone has a molecular weight of 487.00 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-chloro-6-methylphenyl)sulfonylmethyl]-2-pyridinyl]-[4-(4-fluorophenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 58730588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).