[4-(benzylsulfonylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone

C21H25NO3S — CID 2988913

IUPAC[4-(benzylsulfonylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(CS(=O)(=O)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C21H25NO3S/c1-17-11-13-22(14-12-17)21(23)20-9-7-19(8-10-20)16-26(24,25)15-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3
InChIKeyZHONSVJOZOGDNT-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.67
Rot. Bonds5

About [4-(benzylsulfonylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone

[4-(benzylsulfonylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 2988913) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is [4-(benzylsulfonylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(benzylsulfonylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID2988913
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name[4-(benzylsulfonylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(CS(=O)(=O)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C21H25NO3S/c1-17-11-13-22(14-12-17)21(23)20-9-7-19(8-10-20)16-26(24,25)15-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3
InChIKeyZHONSVJOZOGDNT-UHFFFAOYSA-N
XLogP3.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(benzylsulfonylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-(benzylsulfonylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone (CID 2988913) is [4-(benzylsulfonylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(benzylsulfonylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(benzylsulfonylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(CS(=O)(=O)Cc3ccccc3)cc2)CC1.
What is the InChIKey of [4-(benzylsulfonylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is ZHONSVJOZOGDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-17-11-13-22(14-12-17)21(23)20-9-7-19(8-10-20)16-26(24,25)15-18-5-3-2-4-6-18/h2-10,17H,11-16H2,1H3.
What are the key properties of [4-(benzylsulfonylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone?
[4-(benzylsulfonylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 371.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzylsulfonylmethyl)phenyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 2988913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).