4-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine

C20H25NO4S — CID 2185659

IUPAC4-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C20H25NO4S/c1-24-19-9-8-18(15-20(19)25-2)26(22,23)21-12-10-17(11-13-21)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3
InChIKeyQYTNPWVRZHCXCQ-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.35
Rot. Bonds6

About 4-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine

4-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine (PubChem CID 2185659) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name4-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine
PubChem CID2185659
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name4-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine
SMILESCOc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C20H25NO4S/c1-24-19-9-8-18(15-20(19)25-2)26(22,23)21-12-10-17(11-13-21)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3
InChIKeyQYTNPWVRZHCXCQ-UHFFFAOYSA-N
XLogP3.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine?
The IUPAC name of 4-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine (CID 2185659) is 4-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine.
What is the SMILES notation for 4-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine?
The canonical SMILES for 4-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine is COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of 4-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine?
The InChIKey is QYTNPWVRZHCXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-24-19-9-8-18(15-20(19)25-2)26(22,23)21-12-10-17(11-13-21)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3.
What are the key properties of 4-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine?
4-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine has a molecular weight of 375.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(3,4-dimethoxyphenyl)sulfonylpiperidine is sourced from PubChem (CID 2185659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).