ethyl 1-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylate

C20H26Cl2N2O5S — CID 2940327

IUPACethyl 1-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1
InChIInChI=1S/C20H26Cl2N2O5S/c1-2-29-20(26)15-5-9-23(10-6-15)19(25)14-7-11-24(12-8-14)30(27,28)18-13-16(21)3-4-17(18)22/h3-4,13-15H,2,5-12H2,1H3
InChIKeyNITJHOUPLBIRLV-UHFFFAOYSA-N
MW477.41 g/mol
LogP3.20
Rot. Bonds5

About ethyl 1-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylate (PubChem CID 2940327) has the molecular formula C20H26Cl2N2O5S and a molecular weight of 477.41 g/mol. Its IUPAC name is ethyl 1-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylate
PubChem CID2940327
Molecular FormulaC20H26Cl2N2O5S
Molecular Weight477.41 g/mol
Exact Mass476.09
IUPAC Nameethyl 1-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1
InChIInChI=1S/C20H26Cl2N2O5S/c1-2-29-20(26)15-5-9-23(10-6-15)19(25)14-7-11-24(12-8-14)30(27,28)18-13-16(21)3-4-17(18)22/h3-4,13-15H,2,5-12H2,1H3
InChIKeyNITJHOUPLBIRLV-UHFFFAOYSA-N
XLogP3.20
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylate (CID 2940327) is ethyl 1-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)CC1.
What is the InChIKey of ethyl 1-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylate?
The InChIKey is NITJHOUPLBIRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O5S/c1-2-29-20(26)15-5-9-23(10-6-15)19(25)14-7-11-24(12-8-14)30(27,28)18-13-16(21)3-4-17(18)22/h3-4,13-15H,2,5-12H2,1H3.
What are the key properties of ethyl 1-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylate has a molecular weight of 477.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 2940327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).