bis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone

C27H36N2O5S2 — CID 174945351

IUPACbis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone
SMILESCCS(=O)(=O)c1ccc(N2CCC(C(=O)C3CCN(c4ccc(S(=O)(=O)CC)cc4)CC3)CC2)cc1
InChIInChI=1S/C27H36N2O5S2/c1-3-35(31,32)25-9-5-23(6-10-25)28-17-13-21(14-18-28)27(30)22-15-19-29(20-16-22)24-7-11-26(12-8-24)36(33,34)4-2/h5-12,21-22H,3-4,13-20H2,1-2H3
InChIKeyOOIWDYPGJFMVHU-UHFFFAOYSA-N
MW532.73 g/mol
LogP3.98
Rot. Bonds8

About bis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone

bis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone (PubChem CID 174945351) has the molecular formula C27H36N2O5S2 and a molecular weight of 532.73 g/mol. Its IUPAC name is bis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Namebis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone
PubChem CID174945351
Molecular FormulaC27H36N2O5S2
Molecular Weight532.73 g/mol
Exact Mass532.21
IUPAC Namebis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone
SMILESCCS(=O)(=O)c1ccc(N2CCC(C(=O)C3CCN(c4ccc(S(=O)(=O)CC)cc4)CC3)CC2)cc1
InChIInChI=1S/C27H36N2O5S2/c1-3-35(31,32)25-9-5-23(6-10-25)28-17-13-21(14-18-28)27(30)22-15-19-29(20-16-22)24-7-11-26(12-8-24)36(33,34)4-2/h5-12,21-22H,3-4,13-20H2,1-2H3
InChIKeyOOIWDYPGJFMVHU-UHFFFAOYSA-N
XLogP3.98
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone?
The IUPAC name of bis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone (CID 174945351) is bis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone.
What is the SMILES notation for bis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone?
The canonical SMILES for bis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone is CCS(=O)(=O)c1ccc(N2CCC(C(=O)C3CCN(c4ccc(S(=O)(=O)CC)cc4)CC3)CC2)cc1.
What is the InChIKey of bis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone?
The InChIKey is OOIWDYPGJFMVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5S2/c1-3-35(31,32)25-9-5-23(6-10-25)28-17-13-21(14-18-28)27(30)22-15-19-29(20-16-22)24-7-11-26(12-8-24)36(33,34)4-2/h5-12,21-22H,3-4,13-20H2,1-2H3.
What are the key properties of bis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone?
bis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone has a molecular weight of 532.73 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone is sourced from PubChem (CID 174945351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).