1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one

C20H31N3O3S — CID 119687248

IUPAC1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one
SMILESCC(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)C1CCNCC1
InChIInChI=1S/C20H31N3O3S/c1-17(19-7-9-21-10-8-19)15-20(24)22-11-13-23(14-12-22)27(25,26)16-18-5-3-2-4-6-18/h2-6,17,19,21H,7-16H2,1H3
InChIKeyVPPXVGBTDKVLAB-UHFFFAOYSA-N
MW393.55 g/mol
LogP1.69
Rot. Bonds6

About 1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one

1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one (PubChem CID 119687248) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is 1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one
PubChem CID119687248
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one
SMILESCC(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)C1CCNCC1
InChIInChI=1S/C20H31N3O3S/c1-17(19-7-9-21-10-8-19)15-20(24)22-11-13-23(14-12-22)27(25,26)16-18-5-3-2-4-6-18/h2-6,17,19,21H,7-16H2,1H3
InChIKeyVPPXVGBTDKVLAB-UHFFFAOYSA-N
XLogP1.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one with MolForge

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Related Compounds

1-(4-phenylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119703057
1-(4-benzoylpiperidin-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119699761
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119875260
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119720804
1-(4-phenoxypiperidin-1-yl)-3-piperidin-4-ylbutan-1-one;hydrochloride
CID 119725118
4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one
CID 120587104
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119832674
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-piperidin-4-ylbutanamide
CID 119872755
1-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119756701
N-[1-(3-piperidin-4-ylbutanoyl)piperidin-4-yl]benzamide;hydrochloride
CID 119698231
N-phenyl-1-(3-piperidin-4-ylbutanoyl)piperidine-4-carboxamide;hydrochloride
CID 119692632
3-piperidin-4-yl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 119827988

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one?
The IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one (CID 119687248) is 1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one.
What is the SMILES notation for 1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one?
The canonical SMILES for 1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one is CC(CC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)C1CCNCC1.
What is the InChIKey of 1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one?
The InChIKey is VPPXVGBTDKVLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-17(19-7-9-21-10-8-19)15-20(24)22-11-13-23(14-12-22)27(25,26)16-18-5-3-2-4-6-18/h2-6,17,19,21H,7-16H2,1H3.
What are the key properties of 1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one?
1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one has a molecular weight of 393.55 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonylpiperazin-1-yl)-3-piperidin-4-ylbutan-1-one is sourced from PubChem (CID 119687248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).