ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]piperidine-1-carboxylate

C20H28FN3O5S — CID 5309079

IUPACethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H28FN3O5S/c1-2-29-20(26)23-13-10-16(11-14-23)22-19(25)18-5-3-4-12-24(18)30(27,28)17-8-6-15(21)7-9-17/h6-9,16,18H,2-5,10-14H2,1H3,(H,22,25)
InChIKeyBRXGXEXLVPXLIR-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.11
Rot. Bonds5

About ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 5309079) has the molecular formula C20H28FN3O5S and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID5309079
Molecular FormulaC20H28FN3O5S
Molecular Weight441.53 g/mol
Exact Mass441.17
IUPAC Nameethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H28FN3O5S/c1-2-29-20(26)23-13-10-16(11-14-23)22-19(25)18-5-3-4-12-24(18)30(27,28)17-8-6-15(21)7-9-17/h6-9,16,18H,2-5,10-14H2,1H3,(H,22,25)
InChIKeyBRXGXEXLVPXLIR-UHFFFAOYSA-N
XLogP2.11
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]piperidine-1-carboxylate (CID 5309079) is ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2CCCCN2S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is BRXGXEXLVPXLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O5S/c1-2-29-20(26)23-13-10-16(11-14-23)22-19(25)18-5-3-4-12-24(18)30(27,28)17-8-6-15(21)7-9-17/h6-9,16,18H,2-5,10-14H2,1H3,(H,22,25).
What are the key properties of ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 5309079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).