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

C23H27FN2O6S — CID 42896915

IUPACmethyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC(C)c2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C23H27FN2O6S/c1-15(17-8-9-20(31-2)19(24)14-17)25-22(27)16-10-12-26(13-11-16)33(29,30)21-7-5-4-6-18(21)23(28)32-3/h4-9,14-16H,10-13H2,1-3H3,(H,25,27)
InChIKeyPFWDHNYPIXINAD-UHFFFAOYSA-N
MW478.54 g/mol
LogP2.90
Rot. Bonds7

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

methyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 42896915) has the molecular formula C23H27FN2O6S and a molecular weight of 478.54 g/mol. Its IUPAC name is methyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID42896915
Molecular FormulaC23H27FN2O6S
Molecular Weight478.54 g/mol
Exact Mass478.16
IUPAC Namemethyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC(C)c2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C23H27FN2O6S/c1-15(17-8-9-20(31-2)19(24)14-17)25-22(27)16-10-12-26(13-11-16)33(29,30)21-7-5-4-6-18(21)23(28)32-3/h4-9,14-16H,10-13H2,1-3H3,(H,25,27)
InChIKeyPFWDHNYPIXINAD-UHFFFAOYSA-N
XLogP2.90
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

methyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55579519
methyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 39966547
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551597
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 28551367
N-[1-(3-bromophenyl)ethyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43873160
methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 8780417
1-(2-methoxy-5-methylphenyl)sulfonyl-N-[1-(2-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 43873088
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 43873049
methyl 2-[4-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 34085408
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 46778266
1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 28551314

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate (CID 42896915) is methyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)NC(C)c2ccc(OC)c(F)c2)CC1.
What is the InChIKey of methyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is PFWDHNYPIXINAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O6S/c1-15(17-8-9-20(31-2)19(24)14-17)25-22(27)16-10-12-26(13-11-16)33(29,30)21-7-5-4-6-18(21)23(28)32-3/h4-9,14-16H,10-13H2,1-3H3,(H,25,27).
What are the key properties of methyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 478.54 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 42896915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).