4-benzyl-1-[4-(2-chlorophenoxy)phenyl]sulfonylpiperidine

C24H24ClNO3S — CID 1279848

IUPAC4-benzyl-1-[4-(2-chlorophenoxy)phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Oc2ccccc2Cl)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H24ClNO3S/c25-23-8-4-5-9-24(23)29-21-10-12-22(13-11-21)30(27,28)26-16-14-20(15-17-26)18-19-6-2-1-3-7-19/h1-13,20H,14-18H2
InChIKeyNRROCMGXRWJEIZ-UHFFFAOYSA-N
MW441.98 g/mol
LogP5.78
Rot. Bonds6

About 4-benzyl-1-[4-(2-chlorophenoxy)phenyl]sulfonylpiperidine

4-benzyl-1-[4-(2-chlorophenoxy)phenyl]sulfonylpiperidine (PubChem CID 1279848) has the molecular formula C24H24ClNO3S and a molecular weight of 441.98 g/mol. Its IUPAC name is 4-benzyl-1-[4-(2-chlorophenoxy)phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name4-benzyl-1-[4-(2-chlorophenoxy)phenyl]sulfonylpiperidine
PubChem CID1279848
Molecular FormulaC24H24ClNO3S
Molecular Weight441.98 g/mol
Exact Mass441.12
IUPAC Name4-benzyl-1-[4-(2-chlorophenoxy)phenyl]sulfonylpiperidine
SMILESO=S(=O)(c1ccc(Oc2ccccc2Cl)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H24ClNO3S/c25-23-8-4-5-9-24(23)29-21-10-12-22(13-11-21)30(27,28)26-16-14-20(15-17-26)18-19-6-2-1-3-7-19/h1-13,20H,14-18H2
InChIKeyNRROCMGXRWJEIZ-UHFFFAOYSA-N
XLogP5.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[4-(2-chlorophenoxy)phenyl]sulfonylpiperidine?
The IUPAC name of 4-benzyl-1-[4-(2-chlorophenoxy)phenyl]sulfonylpiperidine (CID 1279848) is 4-benzyl-1-[4-(2-chlorophenoxy)phenyl]sulfonylpiperidine.
What is the SMILES notation for 4-benzyl-1-[4-(2-chlorophenoxy)phenyl]sulfonylpiperidine?
The canonical SMILES for 4-benzyl-1-[4-(2-chlorophenoxy)phenyl]sulfonylpiperidine is O=S(=O)(c1ccc(Oc2ccccc2Cl)cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-[4-(2-chlorophenoxy)phenyl]sulfonylpiperidine?
The InChIKey is NRROCMGXRWJEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO3S/c25-23-8-4-5-9-24(23)29-21-10-12-22(13-11-21)30(27,28)26-16-14-20(15-17-26)18-19-6-2-1-3-7-19/h1-13,20H,14-18H2.
What are the key properties of 4-benzyl-1-[4-(2-chlorophenoxy)phenyl]sulfonylpiperidine?
4-benzyl-1-[4-(2-chlorophenoxy)phenyl]sulfonylpiperidine has a molecular weight of 441.98 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[4-(2-chlorophenoxy)phenyl]sulfonylpiperidine is sourced from PubChem (CID 1279848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).