ethyl 1-[1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate

C20H35N3O5S — CID 4124128

IUPACethyl 1-[1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)C1
InChIInChI=1S/C20H35N3O5S/c1-3-28-20(25)18-5-4-10-21(15-18)19(24)17-8-13-23(14-9-17)29(26,27)22-11-6-16(2)7-12-22/h16-18H,3-15H2,1-2H3
InChIKeyVIIASFUDSCIYLZ-UHFFFAOYSA-N
MW429.58 g/mol
LogP1.48
Rot. Bonds5

About ethyl 1-[1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate (PubChem CID 4124128) has the molecular formula C20H35N3O5S and a molecular weight of 429.58 g/mol. Its IUPAC name is ethyl 1-[1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate
PubChem CID4124128
Molecular FormulaC20H35N3O5S
Molecular Weight429.58 g/mol
Exact Mass429.23
IUPAC Nameethyl 1-[1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)C1
InChIInChI=1S/C20H35N3O5S/c1-3-28-20(25)18-5-4-10-21(15-18)19(24)17-8-13-23(14-9-17)29(26,27)22-11-6-16(2)7-12-22/h16-18H,3-15H2,1-2H3
InChIKeyVIIASFUDSCIYLZ-UHFFFAOYSA-N
XLogP1.48
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate (CID 4124128) is ethyl 1-[1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)C1.
What is the InChIKey of ethyl 1-[1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is VIIASFUDSCIYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O5S/c1-3-28-20(25)18-5-4-10-21(15-18)19(24)17-8-13-23(14-9-17)29(26,27)22-11-6-16(2)7-12-22/h16-18H,3-15H2,1-2H3.
What are the key properties of ethyl 1-[1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 429.58 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-methylpiperidin-1-yl)sulfonylpiperidine-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 4124128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).