methyl 4-[2-[4-[[acetyl-(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylethyl]benzoate

C27H34N2O5S — CID 167694779

IUPACmethyl 4-[2-[4-[[acetyl-(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylethyl]benzoate
SMILESCOC(=O)c1ccc(CCS(=O)(=O)N2CCC(CN(C(C)=O)C3CC3c3ccccc3)CC2)cc1
InChIInChI=1S/C27H34N2O5S/c1-20(30)29(26-18-25(26)23-6-4-3-5-7-23)19-22-12-15-28(16-13-22)35(32,33)17-14-21-8-10-24(11-9-21)27(31)34-2/h3-11,22,25-26H,12-19H2,1-2H3
InChIKeyXMGYDVONNBSJHN-UHFFFAOYSA-N
MW498.65 g/mol
LogP3.46
Rot. Bonds9

About methyl 4-[2-[4-[[acetyl-(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylethyl]benzoate

methyl 4-[2-[4-[[acetyl-(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylethyl]benzoate (PubChem CID 167694779) has the molecular formula C27H34N2O5S and a molecular weight of 498.65 g/mol. Its IUPAC name is methyl 4-[2-[4-[[acetyl-(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[[acetyl-(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylethyl]benzoate
PubChem CID167694779
Molecular FormulaC27H34N2O5S
Molecular Weight498.65 g/mol
Exact Mass498.22
IUPAC Namemethyl 4-[2-[4-[[acetyl-(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylethyl]benzoate
SMILESCOC(=O)c1ccc(CCS(=O)(=O)N2CCC(CN(C(C)=O)C3CC3c3ccccc3)CC2)cc1
InChIInChI=1S/C27H34N2O5S/c1-20(30)29(26-18-25(26)23-6-4-3-5-7-23)19-22-12-15-28(16-13-22)35(32,33)17-14-21-8-10-24(11-9-21)27(31)34-2/h3-11,22,25-26H,12-19H2,1-2H3
InChIKeyXMGYDVONNBSJHN-UHFFFAOYSA-N
XLogP3.46
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[[acetyl-(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylethyl]benzoate?
The IUPAC name of methyl 4-[2-[4-[[acetyl-(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylethyl]benzoate (CID 167694779) is methyl 4-[2-[4-[[acetyl-(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[4-[[acetyl-(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylethyl]benzoate?
The canonical SMILES for methyl 4-[2-[4-[[acetyl-(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylethyl]benzoate is COC(=O)c1ccc(CCS(=O)(=O)N2CCC(CN(C(C)=O)C3CC3c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[2-[4-[[acetyl-(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylethyl]benzoate?
The InChIKey is XMGYDVONNBSJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5S/c1-20(30)29(26-18-25(26)23-6-4-3-5-7-23)19-22-12-15-28(16-13-22)35(32,33)17-14-21-8-10-24(11-9-21)27(31)34-2/h3-11,22,25-26H,12-19H2,1-2H3.
What are the key properties of methyl 4-[2-[4-[[acetyl-(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylethyl]benzoate?
methyl 4-[2-[4-[[acetyl-(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylethyl]benzoate has a molecular weight of 498.65 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[[acetyl-(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]sulfonylethyl]benzoate is sourced from PubChem (CID 167694779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).