4-benzyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine

C19H23NO4S2 — CID 7424844

IUPAC4-benzyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H23NO4S2/c1-25(21,22)18-8-5-9-19(15-18)26(23,24)20-12-10-17(11-13-20)14-16-6-3-2-4-7-16/h2-9,15,17H,10-14H2,1H3
InChIKeyOXXWCXQRNMPXBK-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.73
Rot. Bonds5

About 4-benzyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine

4-benzyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine (PubChem CID 7424844) has the molecular formula C19H23NO4S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 4-benzyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-benzyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine
PubChem CID7424844
Molecular FormulaC19H23NO4S2
Molecular Weight393.53 g/mol
Exact Mass393.11
IUPAC Name4-benzyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine
SMILESCS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H23NO4S2/c1-25(21,22)18-8-5-9-19(15-18)26(23,24)20-12-10-17(11-13-20)14-16-6-3-2-4-7-16/h2-9,15,17H,10-14H2,1H3
InChIKeyOXXWCXQRNMPXBK-UHFFFAOYSA-N
XLogP2.73
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine?
The IUPAC name of 4-benzyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine (CID 7424844) is 4-benzyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-benzyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine?
The canonical SMILES for 4-benzyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine is CS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-benzyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine?
The InChIKey is OXXWCXQRNMPXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S2/c1-25(21,22)18-8-5-9-19(15-18)26(23,24)20-12-10-17(11-13-20)14-16-6-3-2-4-7-16/h2-9,15,17H,10-14H2,1H3.
What are the key properties of 4-benzyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine?
4-benzyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine has a molecular weight of 393.53 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(3-methylsulfonylphenyl)sulfonylpiperidine is sourced from PubChem (CID 7424844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).