4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine

C22H22ClNO2S — CID 4585245

IUPAC4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine
SMILESO=S(=O)(c1cccc2cccc(Cl)c12)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H22ClNO2S/c23-20-10-4-8-19-9-5-11-21(22(19)20)27(25,26)24-14-12-18(13-15-24)16-17-6-2-1-3-7-17/h1-11,18H,12-16H2
InChIKeyVDFURPOMDLZCQM-UHFFFAOYSA-N
MW399.94 g/mol
LogP5.14
Rot. Bonds4

About 4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine

4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine (PubChem CID 4585245) has the molecular formula C22H22ClNO2S and a molecular weight of 399.94 g/mol. Its IUPAC name is 4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine
PubChem CID4585245
Molecular FormulaC22H22ClNO2S
Molecular Weight399.94 g/mol
Exact Mass399.11
IUPAC Name4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine
SMILESO=S(=O)(c1cccc2cccc(Cl)c12)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H22ClNO2S/c23-20-10-4-8-19-9-5-11-21(22(19)20)27(25,26)24-14-12-18(13-15-24)16-17-6-2-1-3-7-17/h1-11,18H,12-16H2
InChIKeyVDFURPOMDLZCQM-UHFFFAOYSA-N
XLogP5.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.94
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine?
The IUPAC name of 4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine (CID 4585245) is 4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine.
What is the SMILES notation for 4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine?
The canonical SMILES for 4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine is O=S(=O)(c1cccc2cccc(Cl)c12)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine?
The InChIKey is VDFURPOMDLZCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO2S/c23-20-10-4-8-19-9-5-11-21(22(19)20)27(25,26)24-14-12-18(13-15-24)16-17-6-2-1-3-7-17/h1-11,18H,12-16H2.
What are the key properties of 4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine?
4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine has a molecular weight of 399.94 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(8-chloronaphthalen-1-yl)sulfonylpiperidine is sourced from PubChem (CID 4585245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).