(3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate

C20H21Cl2NO4S — CID 2683402

IUPAC(3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(OC(=O)C2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1C
InChIInChI=1S/C20H21Cl2NO4S/c1-13-6-7-16(12-14(13)2)27-20(24)15-8-10-23(11-9-15)28(25,26)18-5-3-4-17(21)19(18)22/h3-7,12,15H,8-11H2,1-2H3
InChIKeyXBUHFSAJDAMELO-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.62
Rot. Bonds4

About (3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate

(3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 2683402) has the molecular formula C20H21Cl2NO4S and a molecular weight of 442.36 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID2683402
Molecular FormulaC20H21Cl2NO4S
Molecular Weight442.36 g/mol
Exact Mass441.06
IUPAC Name(3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(OC(=O)C2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1C
InChIInChI=1S/C20H21Cl2NO4S/c1-13-6-7-16(12-14(13)2)27-20(24)15-8-10-23(11-9-15)28(25,26)18-5-3-4-17(21)19(18)22/h3-7,12,15H,8-11H2,1-2H3
InChIKeyXBUHFSAJDAMELO-UHFFFAOYSA-N
XLogP4.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.62
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

phenyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 2668352
(4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26097310
phenacyl 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 2560081
(2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 8765614
(4-benzoylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26361230
(4-methoxycarbonylphenyl) 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 30279484
(3,4-dimethylphenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057592
methyl 1-(2-chloro-4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 32674219
(4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 2522750
ethyl 4-(2,3-dichlorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947781
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 39116367

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate (CID 2683402) is (3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(OC(=O)C2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is XBUHFSAJDAMELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO4S/c1-13-6-7-16(12-14(13)2)27-20(24)15-8-10-23(11-9-15)28(25,26)18-5-3-4-17(21)19(18)22/h3-7,12,15H,8-11H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate?
(3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 442.36 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2683402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).