ethyl 3-benzyl-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-3-carboxylate

C20H31N3O4S — CID 74416674

IUPACethyl 3-benzyl-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(S(=O)(=O)C2C(C)NNC2C)C1
InChIInChI=1S/C20H31N3O4S/c1-4-27-19(24)20(13-17-9-6-5-7-10-17)11-8-12-23(14-20)28(25,26)18-15(2)21-22-16(18)3/h5-7,9-10,15-16,18,21-22H,4,8,11-14H2,1-3H3
InChIKeyKSTOVQIKYTUKOU-UHFFFAOYSA-N
MW409.55 g/mol
LogP1.46
Rot. Bonds6

About ethyl 3-benzyl-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-3-carboxylate

ethyl 3-benzyl-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-3-carboxylate (PubChem CID 74416674) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is ethyl 3-benzyl-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-3-carboxylate
PubChem CID74416674
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Nameethyl 3-benzyl-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)CCCN(S(=O)(=O)C2C(C)NNC2C)C1
InChIInChI=1S/C20H31N3O4S/c1-4-27-19(24)20(13-17-9-6-5-7-10-17)11-8-12-23(14-20)28(25,26)18-15(2)21-22-16(18)3/h5-7,9-10,15-16,18,21-22H,4,8,11-14H2,1-3H3
InChIKeyKSTOVQIKYTUKOU-UHFFFAOYSA-N
XLogP1.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 3-benzyl-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-3-carboxylate (CID 74416674) is ethyl 3-benzyl-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 3-benzyl-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2)CCCN(S(=O)(=O)C2C(C)NNC2C)C1.
What is the InChIKey of ethyl 3-benzyl-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-3-carboxylate?
The InChIKey is KSTOVQIKYTUKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-4-27-19(24)20(13-17-9-6-5-7-10-17)11-8-12-23(14-20)28(25,26)18-15(2)21-22-16(18)3/h5-7,9-10,15-16,18,21-22H,4,8,11-14H2,1-3H3.
What are the key properties of ethyl 3-benzyl-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-3-carboxylate?
ethyl 3-benzyl-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-3-carboxylate has a molecular weight of 409.55 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-1-(3,5-dimethylpyrazolidin-4-yl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 74416674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).