methyl 1-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate

C21H26Cl2N2O7S — CID 24981865

IUPACmethyl 1-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1
InChIInChI=1S/C21H26Cl2N2O7S/c1-31-20(27)14-5-9-24(10-6-14)18(26)13-32-21(28)15-7-11-25(12-8-15)33(29,30)19-16(22)3-2-4-17(19)23/h2-4,14-15H,5-13H2,1H3
InChIKeyAUNAHTDFTAGLAR-UHFFFAOYSA-N
MW521.42 g/mol
LogP2.35
Rot. Bonds6

About methyl 1-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 24981865) has the molecular formula C21H26Cl2N2O7S and a molecular weight of 521.42 g/mol. Its IUPAC name is methyl 1-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID24981865
Molecular FormulaC21H26Cl2N2O7S
Molecular Weight521.42 g/mol
Exact Mass520.08
IUPAC Namemethyl 1-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1
InChIInChI=1S/C21H26Cl2N2O7S/c1-31-20(27)14-5-9-24(10-6-14)18(26)13-32-21(28)15-7-11-25(12-8-15)33(29,30)19-16(22)3-2-4-17(19)23/h2-4,14-15H,5-13H2,1H3
InChIKeyAUNAHTDFTAGLAR-UHFFFAOYSA-N
XLogP2.35
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate (CID 24981865) is methyl 1-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1.
What is the InChIKey of methyl 1-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is AUNAHTDFTAGLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O7S/c1-31-20(27)14-5-9-24(10-6-14)18(26)13-32-21(28)15-7-11-25(12-8-15)33(29,30)19-16(22)3-2-4-17(19)23/h2-4,14-15H,5-13H2,1H3.
What are the key properties of methyl 1-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 521.42 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 24981865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).