[(3R)-1-(4-cyclobutylsulfonylphenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone

C21H28F2N2O5S2 — CID 162365368

IUPAC[(3R)-1-(4-cyclobutylsulfonylphenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESO=C([C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)C3CCC3)cc2)C1)N1CCC(F)(F)CC1
InChIInChI=1S/C21H28F2N2O5S2/c22-21(23)10-13-24(14-11-21)20(26)16-3-2-12-25(15-16)32(29,30)19-8-6-18(7-9-19)31(27,28)17-4-1-5-17/h6-9,16-17H,1-5,10-15H2/t16-/m1/s1
InChIKeyRYOCMVCUCULUHH-MRXNPFEDSA-N
MW490.59 g/mol
LogP2.67
Rot. Bonds5

About [(3R)-1-(4-cyclobutylsulfonylphenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone

[(3R)-1-(4-cyclobutylsulfonylphenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 162365368) has the molecular formula C21H28F2N2O5S2 and a molecular weight of 490.59 g/mol. Its IUPAC name is [(3R)-1-(4-cyclobutylsulfonylphenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(3R)-1-(4-cyclobutylsulfonylphenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID162365368
Molecular FormulaC21H28F2N2O5S2
Molecular Weight490.59 g/mol
Exact Mass490.14
IUPAC Name[(3R)-1-(4-cyclobutylsulfonylphenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESO=C([C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)C3CCC3)cc2)C1)N1CCC(F)(F)CC1
InChIInChI=1S/C21H28F2N2O5S2/c22-21(23)10-13-24(14-11-21)20(26)16-3-2-12-25(15-16)32(29,30)19-8-6-18(7-9-19)31(27,28)17-4-1-5-17/h6-9,16-17H,1-5,10-15H2/t16-/m1/s1
InChIKeyRYOCMVCUCULUHH-MRXNPFEDSA-N
XLogP2.67
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-cyclobutylsulfonylphenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [(3R)-1-(4-cyclobutylsulfonylphenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone (CID 162365368) is [(3R)-1-(4-cyclobutylsulfonylphenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [(3R)-1-(4-cyclobutylsulfonylphenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [(3R)-1-(4-cyclobutylsulfonylphenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone is O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)C3CCC3)cc2)C1)N1CCC(F)(F)CC1.
What is the InChIKey of [(3R)-1-(4-cyclobutylsulfonylphenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is RYOCMVCUCULUHH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H28F2N2O5S2/c22-21(23)10-13-24(14-11-21)20(26)16-3-2-12-25(15-16)32(29,30)19-8-6-18(7-9-19)31(27,28)17-4-1-5-17/h6-9,16-17H,1-5,10-15H2/t16-/m1/s1.
What are the key properties of [(3R)-1-(4-cyclobutylsulfonylphenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone?
[(3R)-1-(4-cyclobutylsulfonylphenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 490.59 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-cyclobutylsulfonylphenyl)sulfonylpiperidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 162365368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).