[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone

C25H30FN3O3S — CID 4885422

IUPAC[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C25H30FN3O3S/c26-23-10-4-5-11-24(23)33(31,32)29-15-12-22(13-16-29)25(30)28-19-17-27(18-20-28)14-6-9-21-7-2-1-3-8-21/h1-11,22H,12-20H2
InChIKeyIHMVCCKFDKTGGA-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.08
Rot. Bonds6

About [1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone

[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone (PubChem CID 4885422) has the molecular formula C25H30FN3O3S and a molecular weight of 471.60 g/mol. Its IUPAC name is [1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
PubChem CID4885422
Molecular FormulaC25H30FN3O3S
Molecular Weight471.60 g/mol
Exact Mass471.20
IUPAC Name[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCN(CC=Cc2ccccc2)CC1
InChIInChI=1S/C25H30FN3O3S/c26-23-10-4-5-11-24(23)33(31,32)29-15-12-22(13-16-29)25(30)28-19-17-27(18-20-28)14-6-9-21-7-2-1-3-8-21/h1-11,22H,12-20H2
InChIKeyIHMVCCKFDKTGGA-UHFFFAOYSA-N
XLogP3.08
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone (CID 4885422) is [1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone is O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCN(CC=Cc2ccccc2)CC1.
What is the InChIKey of [1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
The InChIKey is IHMVCCKFDKTGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3S/c26-23-10-4-5-11-24(23)33(31,32)29-15-12-22(13-16-29)25(30)28-19-17-27(18-20-28)14-6-9-21-7-2-1-3-8-21/h1-11,22H,12-20H2.
What are the key properties of [1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone?
[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone has a molecular weight of 471.60 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4885422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).