ethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate

C19H28N2O6S2 — CID 162365281

IUPACethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1
InChIInChI=1S/C19H28N2O6S2/c1-2-27-19(22)16-7-6-14-21(15-16)29(25,26)18-10-8-17(9-11-18)28(23,24)20-12-4-3-5-13-20/h8-11,16H,2-7,12-15H2,1H3/t16-/m1/s1
InChIKeyCKPPZJUYJZPYSG-MRXNPFEDSA-N
MW444.58 g/mol
LogP1.83
Rot. Bonds6

About ethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate

ethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 162365281) has the molecular formula C19H28N2O6S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is ethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID162365281
Molecular FormulaC19H28N2O6S2
Molecular Weight444.58 g/mol
Exact Mass444.14
IUPAC Nameethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1
InChIInChI=1S/C19H28N2O6S2/c1-2-27-19(22)16-7-6-14-21(15-16)29(25,26)18-10-8-17(9-11-18)28(23,24)20-12-4-3-5-13-20/h8-11,16H,2-7,12-15H2,1H3/t16-/m1/s1
InChIKeyCKPPZJUYJZPYSG-MRXNPFEDSA-N
XLogP1.83
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate (CID 162365281) is ethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1.
What is the InChIKey of ethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is CKPPZJUYJZPYSG-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28N2O6S2/c1-2-27-19(22)16-7-6-14-21(15-16)29(25,26)18-10-8-17(9-11-18)28(23,24)20-12-4-3-5-13-20/h8-11,16H,2-7,12-15H2,1H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate?
ethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 162365281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).