(2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate

C21H25NO4S — CID 26187564

IUPAC(2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCc1cc(C)c(OC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H25NO4S/c1-15-13-16(2)20(17(3)14-15)26-21(23)18-9-11-22(12-10-18)27(24,25)19-7-5-4-6-8-19/h4-8,13-14,18H,9-12H2,1-3H3
InChIKeyOFXYPEQUJLWTPS-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.62
Rot. Bonds4

About (2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate

(2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 26187564) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID26187564
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCc1cc(C)c(OC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H25NO4S/c1-15-13-16(2)20(17(3)14-15)26-21(23)18-9-11-22(12-10-18)27(24,25)19-7-5-4-6-8-19/h4-8,13-14,18H,9-12H2,1-3H3
InChIKeyOFXYPEQUJLWTPS-UHFFFAOYSA-N
XLogP3.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 8765614
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
[1-(benzenesulfonyl)piperidin-4-yl]-(2,4-dimethylphenyl)methanone
CID 34162008
(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 78777102
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
(2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate
CID 24603261
[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-phenylmethanone
CID 110394034
(4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 4784120
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 41036184
(2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 16549767
prop-2-ynyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 51173015
methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of (2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 26187564) is (2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for (2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for (2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate is Cc1cc(C)c(OC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is OFXYPEQUJLWTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15-13-16(2)20(17(3)14-15)26-21(23)18-9-11-22(12-10-18)27(24,25)19-7-5-4-6-8-19/h4-8,13-14,18H,9-12H2,1-3H3.
What are the key properties of (2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate?
(2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 26187564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).