(2,4-dimethylphenyl) 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate

C19H25N3O4S — CID 49318543

IUPAC(2,4-dimethylphenyl) 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(OC(=O)C2CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)c(C)c1
InChIInChI=1S/C19H25N3O4S/c1-13-5-6-17(14(2)11-13)26-19(23)16-7-9-22(10-8-16)27(24,25)18-12-21(4)15(3)20-18/h5-6,11-12,16H,7-10H2,1-4H3
InChIKeyGOBQMXGIAHHJIZ-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.35
Rot. Bonds4

About (2,4-dimethylphenyl) 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate

(2,4-dimethylphenyl) 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate (PubChem CID 49318543) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate
PubChem CID49318543
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name(2,4-dimethylphenyl) 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(OC(=O)C2CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)c(C)c1
InChIInChI=1S/C19H25N3O4S/c1-13-5-6-17(14(2)11-13)26-19(23)16-7-9-22(10-8-16)27(24,25)18-12-21(4)15(3)20-18/h5-6,11-12,16H,7-10H2,1-4H3
InChIKeyGOBQMXGIAHHJIZ-UHFFFAOYSA-N
XLogP2.35
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2-dimethylimidazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63033046
N-(1-amino-1-oxopropan-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 49320695
(4-tert-butyl-2-methylphenyl) 1-(1-methylpyrrol-3-yl)sulfonylpiperidine-4-carboxylate
CID 35344136
N-cyclooctyl-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 46332114
1-(1,2-dimethylimidazol-4-yl)sulfonyl-N-(2-ethoxyphenyl)piperidine-4-carboxamide
CID 46332156
4-(3-bromopyrrolidin-1-yl)sulfonyl-1,2-dimethylimidazole
CID 80667755
(4-methoxy-2-nitrophenyl) 1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 55340843
N-[[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63877764
N-(6-chloro-1,3-benzothiazol-2-yl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 46332130
(4-tert-butyl-2-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 2522750
4-(1-bromoethyl)-1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine
CID 106839595
(S)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]-phenylmethanol
CID 97239217

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2,4-dimethylphenyl) 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate (CID 49318543) is (2,4-dimethylphenyl) 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2,4-dimethylphenyl) 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2,4-dimethylphenyl) 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate is Cc1ccc(OC(=O)C2CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate?
The InChIKey is GOBQMXGIAHHJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-13-5-6-17(14(2)11-13)26-19(23)16-7-9-22(10-8-16)27(24,25)18-12-21(4)15(3)20-18/h5-6,11-12,16H,7-10H2,1-4H3.
What are the key properties of (2,4-dimethylphenyl) 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate?
(2,4-dimethylphenyl) 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 49318543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).