methyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate

C23H34N2O6S — CID 162813466

IUPACmethyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate
SMILESCC[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C23H34N2O6S/c1-4-17-16-25(32(28,29)21-7-5-20(30-2)6-8-21)14-11-19(17)15-22(26)24-12-9-18(10-13-24)23(27)31-3/h5-8,17-19H,4,9-16H2,1-3H3/t17-,19+/m1/s1
InChIKeyVAPVWMNYOXEXBB-MJGOQNOKSA-N
MW466.60 g/mol
LogP2.53
Rot. Bonds7

About methyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate (PubChem CID 162813466) has the molecular formula C23H34N2O6S and a molecular weight of 466.60 g/mol. Its IUPAC name is methyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate
PubChem CID162813466
Molecular FormulaC23H34N2O6S
Molecular Weight466.60 g/mol
Exact Mass466.21
IUPAC Namemethyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate
SMILESCC[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C23H34N2O6S/c1-4-17-16-25(32(28,29)21-7-5-20(30-2)6-8-21)14-11-19(17)15-22(26)24-12-9-18(10-13-24)23(27)31-3/h5-8,17-19H,4,9-16H2,1-3H3/t17-,19+/m1/s1
InChIKeyVAPVWMNYOXEXBB-MJGOQNOKSA-N
XLogP2.53
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1-morpholin-4-ylethanone
CID 162999498
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40899596
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
methyl 1-[2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetyl]piperidine-4-carboxylate
CID 28959379
methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732202
azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone
CID 45354498
2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 24557075
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
CID 42281716
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762
N-(2,2-dimethylpropyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100799217
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 119409417

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate (CID 162813466) is methyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate is CC[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is VAPVWMNYOXEXBB-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H34N2O6S/c1-4-17-16-25(32(28,29)21-7-5-20(30-2)6-8-21)14-11-19(17)15-22(26)24-12-9-18(10-13-24)23(27)31-3/h5-8,17-19H,4,9-16H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of methyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 466.60 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 162813466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).