1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride

C13H16ClNO4S — CID 42281716

IUPAC1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)Cl)CC2)cc1
InChIInChI=1S/C13H16ClNO4S/c1-19-11-2-4-12(5-3-11)20(17,18)15-8-6-10(7-9-15)13(14)16/h2-5,10H,6-9H2,1H3
InChIKeyVITJTZFQVHVEKG-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.86
Rot. Bonds4

About 1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride

1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride (PubChem CID 42281716) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
PubChem CID42281716
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)Cl)CC2)cc1
InChIInChI=1S/C13H16ClNO4S/c1-19-11-2-4-12(5-3-11)20(17,18)15-8-6-10(7-9-15)13(14)16/h2-5,10H,6-9H2,1H3
InChIKeyVITJTZFQVHVEKG-UHFFFAOYSA-N
XLogP1.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
N-(4-methoxyphenyl)-1-(4-methoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 100799208
4-(2-chlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 171678470
N-(2-chlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075573
[1-(benzenesulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 1438179
2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 24557075
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
N-(2,2-dimethylpropyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100799217
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 119409417
(3,4-dimethylphenyl)-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 110394212
N-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 133167683
1-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methylpiperidine
CID 66486087

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride?
The IUPAC name of 1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride (CID 42281716) is 1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride is COc1ccc(S(=O)(=O)N2CCC(C(=O)Cl)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride?
The InChIKey is VITJTZFQVHVEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-19-11-2-4-12(5-3-11)20(17,18)15-8-6-10(7-9-15)13(14)16/h2-5,10H,6-9H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride?
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride has a molecular weight of 317.79 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride is sourced from PubChem (CID 42281716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).