1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carbaldehyde

C13H23N3O4S — CID 62656037

IUPAC1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carbaldehyde
SMILESCS(=O)(=O)N1CCN(C(=O)CN2CCCC(C=O)C2)CC1
InChIInChI=1S/C13H23N3O4S/c1-21(19,20)16-7-5-15(6-8-16)13(18)10-14-4-2-3-12(9-14)11-17/h11-12H,2-10H2,1H3
InChIKeyMACVMFPPHVNJPT-UHFFFAOYSA-N
MW317.41 g/mol
LogP-1.00
Rot. Bonds4

About 1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carbaldehyde

1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carbaldehyde (PubChem CID 62656037) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carbaldehyde
PubChem CID62656037
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carbaldehyde
SMILESCS(=O)(=O)N1CCN(C(=O)CN2CCCC(C=O)C2)CC1
InChIInChI=1S/C13H23N3O4S/c1-21(19,20)16-7-5-15(6-8-16)13(18)10-14-4-2-3-12(9-14)11-17/h11-12H,2-10H2,1H3
InChIKeyMACVMFPPHVNJPT-UHFFFAOYSA-N
XLogP-1.00
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[3-(methylamino)piperidin-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62546511
2-(4-amino-3-methylpiperidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 79874632
1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperidine-3-carbaldehyde
CID 62654368
1-(4-methylpiperidin-1-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110684423
2-(3-amino-4-methylpyrrolidin-1-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 103577107
1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylethanone
CID 43168616
N-ethyl-2-(3-formylpiperidin-1-yl)-N-methylacetamide
CID 62655686
2-(3-formylpiperidin-1-yl)-N-methyl-N-phenylacetamide
CID 55099876
2-(2-aminocyclohexyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62994159
1-(4-methylsulfonylpiperazin-1-yl)-2-(3-pyrazol-1-ylazetidin-1-yl)ethanone
CID 56802958
2-(3-formylpiperidin-1-yl)-N,N-bis(prop-2-enyl)acetamide
CID 62656728
2-(3-acetylpiperidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 63844591

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carbaldehyde?
The IUPAC name of 1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carbaldehyde (CID 62656037) is 1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carbaldehyde.
What is the SMILES notation for 1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carbaldehyde?
The canonical SMILES for 1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carbaldehyde is CS(=O)(=O)N1CCN(C(=O)CN2CCCC(C=O)C2)CC1.
What is the InChIKey of 1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carbaldehyde?
The InChIKey is MACVMFPPHVNJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-21(19,20)16-7-5-15(6-8-16)13(18)10-14-4-2-3-12(9-14)11-17/h11-12H,2-10H2,1H3.
What are the key properties of 1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carbaldehyde?
1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carbaldehyde has a molecular weight of 317.41 g/mol, XLogP of -1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidine-3-carbaldehyde is sourced from PubChem (CID 62656037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).