(2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate

C20H22N2O6S — CID 16549767

IUPAC(2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCOc1ccc(C(N)=O)c(OC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H22N2O6S/c1-27-15-7-8-17(19(21)23)18(13-15)28-20(24)14-9-11-22(12-10-14)29(25,26)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H2,21,23)
InChIKeyZPODKJVPPQBCLT-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.80
Rot. Bonds6

About (2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate

(2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 16549767) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is (2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
PubChem CID16549767
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Name(2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
SMILESCOc1ccc(C(N)=O)c(OC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C20H22N2O6S/c1-27-15-7-8-17(19(21)23)18(13-15)28-20(24)14-9-11-22(12-10-14)29(25,26)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H2,21,23)
InChIKeyZPODKJVPPQBCLT-UHFFFAOYSA-N
XLogP1.80
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyl-5-methoxyphenyl) 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 4875693
(2-fluorophenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 78777102
[1-(benzenesulfonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 1438179
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498568
[1-(benzenesulfonyl)piperidin-4-yl]-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 25498564
(3-methoxycarbonylnaphthalen-2-yl) 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 31527567
(2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 26187564
[2-(2-methoxyphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 31154587
(4-phenylmethoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 4784120
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 24557075

Frequently Asked Questions

What is the IUPAC name of (2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate?
The IUPAC name of (2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 16549767) is (2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for (2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate?
The canonical SMILES for (2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate is COc1ccc(C(N)=O)c(OC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of (2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate?
The InChIKey is ZPODKJVPPQBCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-27-15-7-8-17(19(21)23)18(13-15)28-20(24)14-9-11-22(12-10-14)29(25,26)16-5-3-2-4-6-16/h2-8,13-14H,9-12H2,1H3,(H2,21,23).
What are the key properties of (2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate?
(2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoyl-5-methoxyphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 16549767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).