(2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate

C20H22ClNO4S — CID 8765614

IUPAC(2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cccc(C)c1OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClNO4S/c1-14-4-3-5-15(2)19(14)26-20(23)16-10-12-22(13-11-16)27(24,25)18-8-6-17(21)7-9-18/h3-9,16H,10-13H2,1-2H3
InChIKeyGZQKAUCUGDWTBK-UHFFFAOYSA-N
MW407.92 g/mol
LogP3.96
Rot. Bonds4

About (2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate

(2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 8765614) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID8765614
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name(2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cccc(C)c1OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClNO4S/c1-14-4-3-5-15(2)19(14)26-20(23)16-10-12-22(13-11-16)27(24,25)18-8-6-17(21)7-9-18/h3-9,16H,10-13H2,1-2H3
InChIKeyGZQKAUCUGDWTBK-UHFFFAOYSA-N
XLogP3.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate
CID 24603261
(2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 26187564
[(1R)-1-cyanoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739720
N-(3-chloro-2-methylphenyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 1325689
(2-chlorophenyl) 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26096661
(4-chlorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438183
1-(4-chlorophenyl)sulfonyl-N-methoxypiperidine-4-carboxamide
CID 27745097
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 16570353
1-(4-chlorophenyl)sulfonyl-N-methoxy-N-methylpiperidine-4-carboxamide
CID 27740023
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
(2,4-dichlorophenyl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 55335218
[4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 3258391

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate (CID 8765614) is (2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is Cc1cccc(C)c1OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is GZQKAUCUGDWTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-14-4-3-5-15(2)19(14)26-20(23)16-10-12-22(13-11-16)27(24,25)18-8-6-17(21)7-9-18/h3-9,16H,10-13H2,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate?
(2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 407.92 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 8765614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).