[4-(benzylsulfonylmethyl)phenyl]-piperidin-1-ylmethanone

C20H23NO3S — CID 2978074

IUPAC[4-(benzylsulfonylmethyl)phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(CS(=O)(=O)Cc2ccccc2)cc1)N1CCCCC1
InChIInChI=1S/C20H23NO3S/c22-20(21-13-5-2-6-14-21)19-11-9-18(10-12-19)16-25(23,24)15-17-7-3-1-4-8-17/h1,3-4,7-12H,2,5-6,13-16H2
InChIKeyYUSUHMPALBCOOD-UHFFFAOYSA-N
MW357.47 g/mol
LogP3.43
Rot. Bonds5

About [4-(benzylsulfonylmethyl)phenyl]-piperidin-1-ylmethanone

[4-(benzylsulfonylmethyl)phenyl]-piperidin-1-ylmethanone (PubChem CID 2978074) has the molecular formula C20H23NO3S and a molecular weight of 357.47 g/mol. Its IUPAC name is [4-(benzylsulfonylmethyl)phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(benzylsulfonylmethyl)phenyl]-piperidin-1-ylmethanone
PubChem CID2978074
Molecular FormulaC20H23NO3S
Molecular Weight357.47 g/mol
Exact Mass357.14
IUPAC Name[4-(benzylsulfonylmethyl)phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(CS(=O)(=O)Cc2ccccc2)cc1)N1CCCCC1
InChIInChI=1S/C20H23NO3S/c22-20(21-13-5-2-6-14-21)19-11-9-18(10-12-19)16-25(23,24)15-17-7-3-1-4-8-17/h1,3-4,7-12H,2,5-6,13-16H2
InChIKeyYUSUHMPALBCOOD-UHFFFAOYSA-N
XLogP3.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(benzylsulfonylmethyl)phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-(benzylsulfonylmethyl)phenyl]-piperidin-1-ylmethanone (CID 2978074) is [4-(benzylsulfonylmethyl)phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-(benzylsulfonylmethyl)phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-(benzylsulfonylmethyl)phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(CS(=O)(=O)Cc2ccccc2)cc1)N1CCCCC1.
What is the InChIKey of [4-(benzylsulfonylmethyl)phenyl]-piperidin-1-ylmethanone?
The InChIKey is YUSUHMPALBCOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c22-20(21-13-5-2-6-14-21)19-11-9-18(10-12-19)16-25(23,24)15-17-7-3-1-4-8-17/h1,3-4,7-12H,2,5-6,13-16H2.
What are the key properties of [4-(benzylsulfonylmethyl)phenyl]-piperidin-1-ylmethanone?
[4-(benzylsulfonylmethyl)phenyl]-piperidin-1-ylmethanone has a molecular weight of 357.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzylsulfonylmethyl)phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 2978074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).