4-methylsulfonylpiperidine-1-carbonyl chloride

C7H12ClNO3S — CID 130652267

IUPAC4-methylsulfonylpiperidine-1-carbonyl chloride
SMILESCS(=O)(=O)C1CCN(C(=O)Cl)CC1
InChIInChI=1S/C7H12ClNO3S/c1-13(11,12)6-2-4-9(5-3-6)7(8)10/h6H,2-5H2,1H3
InChIKeyUZTNXXZZADAVCJ-UHFFFAOYSA-N
MW225.70 g/mol
LogP0.85
Rot. Bonds1

About 4-methylsulfonylpiperidine-1-carbonyl chloride

4-methylsulfonylpiperidine-1-carbonyl chloride (PubChem CID 130652267) has the molecular formula C7H12ClNO3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 4-methylsulfonylpiperidine-1-carbonyl chloride.

Molecular Properties

Compound Name4-methylsulfonylpiperidine-1-carbonyl chloride
PubChem CID130652267
Molecular FormulaC7H12ClNO3S
Molecular Weight225.70 g/mol
Exact Mass225.02
IUPAC Name4-methylsulfonylpiperidine-1-carbonyl chloride
SMILESCS(=O)(=O)C1CCN(C(=O)Cl)CC1
InChIInChI=1S/C7H12ClNO3S/c1-13(11,12)6-2-4-9(5-3-6)7(8)10/h6H,2-5H2,1H3
InChIKeyUZTNXXZZADAVCJ-UHFFFAOYSA-N
XLogP0.85
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfonylpiperidine-1-carboxamide
CID 130659169
4-methylsulfonyl-N-pentan-3-ylpiperidine-1-carboxamide
CID 90585273
N'-methyl-4-methylsulfonylpiperidine-1-carboximidamide
CID 89374676
4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride
CID 87288005
4-(dimethylamino)piperidine-1-carbonyl chloride;hydrochloride
CID 155821051
1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414910
1-adamantyl-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 71805518
5-(4-methylsulfonylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 90586478
(4aR,6S,7aS)-6-methylsulfonyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylic acid
CID 141384265
1-cyclopropylsulfonyl-4-methylsulfonylpiperidine
CID 71805701
(4-chlorophenyl)-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414892
2-cyclohexyl-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone
CID 90584553

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylpiperidine-1-carbonyl chloride?
The IUPAC name of 4-methylsulfonylpiperidine-1-carbonyl chloride (CID 130652267) is 4-methylsulfonylpiperidine-1-carbonyl chloride.
What is the SMILES notation for 4-methylsulfonylpiperidine-1-carbonyl chloride?
The canonical SMILES for 4-methylsulfonylpiperidine-1-carbonyl chloride is CS(=O)(=O)C1CCN(C(=O)Cl)CC1.
What is the InChIKey of 4-methylsulfonylpiperidine-1-carbonyl chloride?
The InChIKey is UZTNXXZZADAVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO3S/c1-13(11,12)6-2-4-9(5-3-6)7(8)10/h6H,2-5H2,1H3.
What are the key properties of 4-methylsulfonylpiperidine-1-carbonyl chloride?
4-methylsulfonylpiperidine-1-carbonyl chloride has a molecular weight of 225.70 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylpiperidine-1-carbonyl chloride is sourced from PubChem (CID 130652267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).