1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one

C9H16ClNO3S — CID 104522220

IUPAC1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)N1CCC(Cl)CC1)S(C)(=O)=O
InChIInChI=1S/C9H16ClNO3S/c1-7(15(2,13)14)9(12)11-5-3-8(10)4-6-11/h7-8H,3-6H2,1-2H3
InChIKeyFCQMFOSWCMSYSQ-UHFFFAOYSA-N
MW253.75 g/mol
LogP0.65
Rot. Bonds2

About 1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one

1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one (PubChem CID 104522220) has the molecular formula C9H16ClNO3S and a molecular weight of 253.75 g/mol. Its IUPAC name is 1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one
PubChem CID104522220
Molecular FormulaC9H16ClNO3S
Molecular Weight253.75 g/mol
Exact Mass253.05
IUPAC Name1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)N1CCC(Cl)CC1)S(C)(=O)=O
InChIInChI=1S/C9H16ClNO3S/c1-7(15(2,13)14)9(12)11-5-3-8(10)4-6-11/h7-8H,3-6H2,1-2H3
InChIKeyFCQMFOSWCMSYSQ-UHFFFAOYSA-N
XLogP0.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one 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

1-(4-hydroxypiperidin-1-yl)-2-methylsulfonylpropan-1-one
CID 115582876
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylsulfonylpropan-1-one
CID 114501575
(2S)-2-amino-1-(4-chloropiperidin-1-yl)propan-1-one
CID 66564392
3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid
CID 104517631
2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
CID 47039161
(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 95301170
1-(3-amino-3-cyclopropylazetidin-1-yl)-2-methylsulfonylpropan-1-one
CID 104522521
(2R)-1-(2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid
CID 103953818
1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 55702670
1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 112701185
(2S)-1-[(3R)-3-ethoxypiperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 95191999
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-methylsulfonylpropan-1-one
CID 104517904

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one (CID 104522220) is 1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one is CC(C(=O)N1CCC(Cl)CC1)S(C)(=O)=O.
What is the InChIKey of 1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one?
The InChIKey is FCQMFOSWCMSYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3S/c1-7(15(2,13)14)9(12)11-5-3-8(10)4-6-11/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one?
1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one has a molecular weight of 253.75 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 104522220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).