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

C12H13Cl2NO3S — CID 87288005

IUPAC4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride
SMILESO=C(Cl)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C12H13Cl2NO3S/c13-9-1-3-10(4-2-9)19(17,18)11-5-7-15(8-6-11)12(14)16/h1-4,11H,5-8H2
InChIKeyYZDJOPCUPAGUHY-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.94
Rot. Bonds2

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

4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride (PubChem CID 87288005) has the molecular formula C12H13Cl2NO3S and a molecular weight of 322.21 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride
PubChem CID87288005
Molecular FormulaC12H13Cl2NO3S
Molecular Weight322.21 g/mol
Exact Mass321.00
IUPAC Name4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride
SMILESO=C(Cl)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C12H13Cl2NO3S/c13-9-1-3-10(4-2-9)19(17,18)11-5-7-15(8-6-11)12(14)16/h1-4,11H,5-8H2
InChIKeyYZDJOPCUPAGUHY-UHFFFAOYSA-N
XLogP2.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.94
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-chlorophenyl)-[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]methanone
CID 67168197
[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-(4-methylphenyl)methanone
CID 67168519
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
CID 90587716
3-(4-chlorophenyl)sulfonyl-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 90587847
[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 90587778
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 90587776
(3-bromophenyl)-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 71806028
1,3-bis[(4-chlorophenyl)sulfonyl]pyrrolidine
CID 90587928
1-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperidine
CID 90589924
1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione
CID 97417180
(3R)-3-(4-chlorophenyl)sulfonyl-N-(3,4-dimethylphenyl)pyrrolidine-1-carboxamide
CID 97427307
[4-(4-chlorophenyl)sulfonylpiperidin-1-yl]-(6-ethoxy-2-pyridinyl)methanone
CID 67168485

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride?
The IUPAC name of 4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride (CID 87288005) is 4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride?
The canonical SMILES for 4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride is O=C(Cl)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride?
The InChIKey is YZDJOPCUPAGUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3S/c13-9-1-3-10(4-2-9)19(17,18)11-5-7-15(8-6-11)12(14)16/h1-4,11H,5-8H2.
What are the key properties of 4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride?
4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride has a molecular weight of 322.21 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonylpiperidine-1-carbonyl chloride is sourced from PubChem (CID 87288005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).