ethyl 4-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate

C21H27Cl2N3O7S — CID 24980656

IUPACethyl 4-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1
InChIInChI=1S/C21H27Cl2N3O7S/c1-2-32-21(29)25-12-10-24(11-13-25)18(27)14-33-20(28)15-6-8-26(9-7-15)34(30,31)19-16(22)4-3-5-17(19)23/h3-5,15H,2,6-14H2,1H3
InChIKeyHEWUBRCCQWEVBF-UHFFFAOYSA-N
MW536.43 g/mol
LogP2.24
Rot. Bonds6

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

ethyl 4-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate (PubChem CID 24980656) has the molecular formula C21H27Cl2N3O7S and a molecular weight of 536.43 g/mol. Its IUPAC name is ethyl 4-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate
PubChem CID24980656
Molecular FormulaC21H27Cl2N3O7S
Molecular Weight536.43 g/mol
Exact Mass535.09
IUPAC Nameethyl 4-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1
InChIInChI=1S/C21H27Cl2N3O7S/c1-2-32-21(29)25-12-10-24(11-13-25)18(27)14-33-20(28)15-6-8-26(9-7-15)34(30,31)19-16(22)4-3-5-17(19)23/h3-5,15H,2,6-14H2,1H3
InChIKeyHEWUBRCCQWEVBF-UHFFFAOYSA-N
XLogP2.24
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate (CID 24980656) is ethyl 4-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1.
What is the InChIKey of ethyl 4-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate?
The InChIKey is HEWUBRCCQWEVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O7S/c1-2-32-21(29)25-12-10-24(11-13-25)18(27)14-33-20(28)15-6-8-26(9-7-15)34(30,31)19-16(22)4-3-5-17(19)23/h3-5,15H,2,6-14H2,1H3.
What are the key properties of ethyl 4-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 536.43 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 24980656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).