methyl 2-[1-[(3-methoxyphenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate

C21H24N2O6S — CID 24731892

IUPACmethyl 2-[1-[(3-methoxyphenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)C1CCN(C(=O)Nc2cccc(OC)c2)CC1
InChIInChI=1S/C21H24N2O6S/c1-28-16-7-5-6-15(14-16)22-21(25)23-12-10-17(11-13-23)30(26,27)19-9-4-3-8-18(19)20(24)29-2/h3-9,14,17H,10-13H2,1-2H3,(H,22,25)
InChIKeyZAJLUEIVIZORRE-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.95
Rot. Bonds5

About methyl 2-[1-[(3-methoxyphenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate

methyl 2-[1-[(3-methoxyphenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate (PubChem CID 24731892) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl 2-[1-[(3-methoxyphenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-methoxyphenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate
PubChem CID24731892
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Namemethyl 2-[1-[(3-methoxyphenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)C1CCN(C(=O)Nc2cccc(OC)c2)CC1
InChIInChI=1S/C21H24N2O6S/c1-28-16-7-5-6-15(14-16)22-21(25)23-12-10-17(11-13-23)30(26,27)19-9-4-3-8-18(19)20(24)29-2/h3-9,14,17H,10-13H2,1-2H3,(H,22,25)
InChIKeyZAJLUEIVIZORRE-UHFFFAOYSA-N
XLogP2.95
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 90589407
methyl 2-[1-[(2,4-difluorophenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate
CID 24731896
methyl 2-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113586
4-(hydroxymethyl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 61320986
(3R)-3-hydroxy-N-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 63362733
N-(3-methoxyphenyl)-4-[methyl(propan-2-yl)amino]piperidine-1-carboxamide
CID 3615404
N-(3-methoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
CID 61321561
N-(3-methoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 6469276
N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)sulfonylpiperidine-1-carboxamide
CID 90591984
(3R,4S)-4-tert-butyl-3-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 97261232
4-tert-butyl-3-hydroxy-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 75449592
3-hydroxy-N-(3-methoxyphenyl)-4-methylpiperidine-1-carboxamide
CID 103896298

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-methoxyphenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[1-[(3-methoxyphenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate (CID 24731892) is methyl 2-[1-[(3-methoxyphenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[1-[(3-methoxyphenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[1-[(3-methoxyphenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)C1CCN(C(=O)Nc2cccc(OC)c2)CC1.
What is the InChIKey of methyl 2-[1-[(3-methoxyphenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate?
The InChIKey is ZAJLUEIVIZORRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-28-16-7-5-6-15(14-16)22-21(25)23-12-10-17(11-13-23)30(26,27)19-9-4-3-8-18(19)20(24)29-2/h3-9,14,17H,10-13H2,1-2H3,(H,22,25).
What are the key properties of methyl 2-[1-[(3-methoxyphenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate?
methyl 2-[1-[(3-methoxyphenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate has a molecular weight of 432.50 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-methoxyphenyl)carbamoyl]piperidin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 24731892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).