ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate

C20H29N3O6S — CID 1075480

IUPACethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C20H29N3O6S/c1-3-29-20(25)22-14-12-21(13-15-22)19(24)16-8-10-23(11-9-16)30(26,27)18-6-4-17(28-2)5-7-18/h4-7,16H,3,8-15H2,1-2H3
InChIKeyKMGNBHXLKZZTKE-UHFFFAOYSA-N
MW439.53 g/mol
LogP1.40
Rot. Bonds5

About ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 1075480) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID1075480
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC Nameethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)CC1
InChIInChI=1S/C20H29N3O6S/c1-3-29-20(25)22-14-12-21(13-15-22)19(24)16-8-10-23(11-9-16)30(26,27)18-6-4-17(28-2)5-7-18/h4-7,16H,3,8-15H2,1-2H3
InChIKeyKMGNBHXLKZZTKE-UHFFFAOYSA-N
XLogP1.40
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 2921895
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 119409417
azepan-1-yl-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 35062852
cyclobutyl-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 2664075
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
CID 42281716
[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576431
(1-ethylsulfonylpiperidin-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6500405
azepan-1-yl-[1-[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidin-4-yl]methanone
CID 45354498
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119678710
ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 98670288
2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 24557075

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate (CID 1075480) is ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)CC1.
What is the InChIKey of ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is KMGNBHXLKZZTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6S/c1-3-29-20(25)22-14-12-21(13-15-22)19(24)16-8-10-23(11-9-16)30(26,27)18-6-4-17(28-2)5-7-18/h4-7,16H,3,8-15H2,1-2H3.
What are the key properties of ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 439.53 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 1075480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).