methyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate

C24H26N2O6S — CID 39966547

IUPACmethyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2cc3ccccc3o2)CC1
InChIInChI=1S/C24H26N2O6S/c1-16(21-15-18-7-3-5-9-20(18)32-21)25-23(27)17-11-13-26(14-12-17)33(29,30)22-10-6-4-8-19(22)24(28)31-2/h3-10,15-17H,11-14H2,1-2H3,(H,25,27)/t16-/m1/s1
InChIKeyIHNZHLFRGIJBGG-MRXNPFEDSA-N
MW470.55 g/mol
LogP3.50
Rot. Bonds6

About methyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 39966547) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is methyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID39966547
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Namemethyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2cc3ccccc3o2)CC1
InChIInChI=1S/C24H26N2O6S/c1-16(21-15-18-7-3-5-9-20(18)32-21)25-23(27)17-11-13-26(14-12-17)33(29,30)22-10-6-4-8-19(22)24(28)31-2/h3-10,15-17H,11-14H2,1-2H3,(H,25,27)/t16-/m1/s1
InChIKeyIHNZHLFRGIJBGG-MRXNPFEDSA-N
XLogP3.50
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

1-(benzenesulfonyl)-N-[1-(1-benzofuran-2-yl)ethyl]piperidine-4-carboxamide
CID 55389739
N-[1-(1-benzofuran-2-yl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 51321017
N-[1-(1-benzofuran-2-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 46642653
methyl 2-[4-[1-(2,4-dimethoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55579519
methyl 2-[4-[1-(3-fluoro-4-methoxyphenyl)ethylcarbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 42896915
tert-butyl 4-[1-(1-benzofuran-2-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 46612716
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]cyclobutanecarboxamide
CID 9366149
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
methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 8780417
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
N-[1-(1-benzofuran-2-yl)ethyl]-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide
CID 46696379

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate (CID 39966547) is methyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2cc3ccccc3o2)CC1.
What is the InChIKey of methyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is IHNZHLFRGIJBGG-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-16(21-15-18-7-3-5-9-20(18)32-21)25-23(27)17-11-13-26(14-12-17)33(29,30)22-10-6-4-8-19(22)24(28)31-2/h3-10,15-17H,11-14H2,1-2H3,(H,25,27)/t16-/m1/s1.
What are the key properties of methyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 470.55 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(1R)-1-(1-benzofuran-2-yl)ethyl]carbamoyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 39966547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).