(4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone

C26H35N3O3S — CID 28633070

IUPAC(4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H35N3O3S/c30-26(28-18-16-27(17-19-28)21-24-11-5-2-6-12-24)25-14-7-15-29(22-25)33(31,32)20-8-13-23-9-3-1-4-10-23/h1-6,9-12,25H,7-8,13-22H2/t25-/m0/s1
InChIKeyFOUOFADVGMLDLT-VWLOTQADSA-N
MW469.65 g/mol
LogP3.01
Rot. Bonds8

About (4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone

(4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone (PubChem CID 28633070) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
PubChem CID28633070
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name(4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
SMILESO=C([C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H35N3O3S/c30-26(28-18-16-27(17-19-28)21-24-11-5-2-6-12-24)25-14-7-15-29(22-25)33(31,32)20-8-13-23-9-3-1-4-10-23/h1-6,9-12,25H,7-8,13-22H2/t25-/m0/s1
InChIKeyFOUOFADVGMLDLT-VWLOTQADSA-N
XLogP3.01
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone with MolForge

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Related Compounds

[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 38015366
morpholin-4-yl-[1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 46770435
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 92647324
1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 92675959
ethyl 4-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 99948993
ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 99948995
(4-benzylpiperazin-1-yl)-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7376452
[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

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone (CID 28633070) is (4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone is O=C([C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone?
The InChIKey is FOUOFADVGMLDLT-VWLOTQADSA-N. The full InChI is InChI=1S/C26H35N3O3S/c30-26(28-18-16-27(17-19-28)21-24-11-5-2-6-12-24)25-14-7-15-29(22-25)33(31,32)20-8-13-23-9-3-1-4-10-23/h1-6,9-12,25H,7-8,13-22H2/t25-/m0/s1.
What are the key properties of (4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone?
(4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone has a molecular weight of 469.65 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone is sourced from PubChem (CID 28633070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).