[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone

C28H37N3O3S — CID 92647324

IUPAC[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C28H37N3O3S/c32-28(30-21-19-29(20-22-30)17-7-14-25-10-3-1-4-11-25)27-16-8-18-31(24-27)35(33,34)23-9-15-26-12-5-2-6-13-26/h1-7,10-14,27H,8-9,15-24H2/b14-7+/t27-/m0/s1
InChIKeyYFVBPKZVMQFYOK-QSVQOIOGSA-N
MW495.69 g/mol
LogP3.52
Rot. Bonds9

About [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone

[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone (PubChem CID 92647324) has the molecular formula C28H37N3O3S and a molecular weight of 495.69 g/mol. Its IUPAC name is [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
PubChem CID92647324
Molecular FormulaC28H37N3O3S
Molecular Weight495.69 g/mol
Exact Mass495.26
IUPAC Name[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C28H37N3O3S/c32-28(30-21-19-29(20-22-30)17-7-14-25-10-3-1-4-11-25)27-16-8-18-31(24-27)35(33,34)23-9-15-26-12-5-2-6-13-26/h1-7,10-14,27H,8-9,15-24H2/b14-7+/t27-/m0/s1
InChIKeyYFVBPKZVMQFYOK-QSVQOIOGSA-N
XLogP3.52
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 28633070
[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 38015366
morpholin-4-yl-[1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 46770435
1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 92675959
ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 99948995
ethyl 4-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 99948993
[4-(4-fluorophenyl)piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 99950294
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 43910492
[4-(4-fluorophenyl)piperazin-1-yl]-[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 99950292
ethyl 1-[1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 43885626
ethyl 1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 28632742
cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
CID 171335990

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone?
The IUPAC name of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone (CID 92647324) is [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone?
The canonical SMILES for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone is O=C([C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone?
The InChIKey is YFVBPKZVMQFYOK-QSVQOIOGSA-N. The full InChI is InChI=1S/C28H37N3O3S/c32-28(30-21-19-29(20-22-30)17-7-14-25-10-3-1-4-11-25)27-16-8-18-31(24-27)35(33,34)23-9-15-26-12-5-2-6-13-26/h1-7,10-14,27H,8-9,15-24H2/b14-7+/t27-/m0/s1.
What are the key properties of [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone?
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone has a molecular weight of 495.69 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 92647324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).