methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate

C20H23NO5S — CID 51278510

IUPACmethyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C20H23NO5S/c1-25-20(22)18-9-5-6-10-19(18)27(23,24)21-13-11-17(12-14-21)26-15-16-7-3-2-4-8-16/h2-10,17H,11-15H2,1H3
InChIKeyKJNZIOXTAIJCKW-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.84
Rot. Bonds6

About methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate

methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate (PubChem CID 51278510) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
PubChem CID51278510
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Namemethyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(OCc2ccccc2)CC1
InChIInChI=1S/C20H23NO5S/c1-25-20(22)18-9-5-6-10-19(18)27(23,24)21-13-11-17(12-14-21)26-15-16-7-3-2-4-8-16/h2-10,17H,11-15H2,1H3
InChIKeyKJNZIOXTAIJCKW-UHFFFAOYSA-N
XLogP2.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
methyl 2-(4-phenylmethoxypiperidin-1-yl)benzoate
CID 139942928
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
N-hydroxy-2-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]sulfonylbenzamide
CID 142207294
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
4-phenylmethoxypiperidine-1-sulfonic acid
CID 174878483
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7483565
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 43007840
ethyl 3-bromo-4-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 55565725
methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55857553

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate (CID 51278510) is methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(OCc2ccccc2)CC1.
What is the InChIKey of methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate?
The InChIKey is KJNZIOXTAIJCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-25-20(22)18-9-5-6-10-19(18)27(23,24)21-13-11-17(12-14-21)26-15-16-7-3-2-4-8-16/h2-10,17H,11-15H2,1H3.
What are the key properties of methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate?
methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate has a molecular weight of 389.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 51278510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).