[1-benzoyl-4-[(1-bromonaphthalen-2-yl)methoxy]piperidin-3-yl] methanesulfonate

C24H24BrNO5S — CID 54556780

IUPAC[1-benzoyl-4-[(1-bromonaphthalen-2-yl)methoxy]piperidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CN(C(=O)c2ccccc2)CCC1OCc1ccc2ccccc2c1Br
InChIInChI=1S/C24H24BrNO5S/c1-32(28,29)31-22-15-26(24(27)18-8-3-2-4-9-18)14-13-21(22)30-16-19-12-11-17-7-5-6-10-20(17)23(19)25/h2-12,21-22H,13-16H2,1H3
InChIKeyZNSMQKYFIHDSDO-UHFFFAOYSA-N
MW518.43 g/mol
LogP4.38
Rot. Bonds6

About [1-benzoyl-4-[(1-bromonaphthalen-2-yl)methoxy]piperidin-3-yl] methanesulfonate

[1-benzoyl-4-[(1-bromonaphthalen-2-yl)methoxy]piperidin-3-yl] methanesulfonate (PubChem CID 54556780) has the molecular formula C24H24BrNO5S and a molecular weight of 518.43 g/mol. Its IUPAC name is [1-benzoyl-4-[(1-bromonaphthalen-2-yl)methoxy]piperidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-benzoyl-4-[(1-bromonaphthalen-2-yl)methoxy]piperidin-3-yl] methanesulfonate
PubChem CID54556780
Molecular FormulaC24H24BrNO5S
Molecular Weight518.43 g/mol
Exact Mass517.06
IUPAC Name[1-benzoyl-4-[(1-bromonaphthalen-2-yl)methoxy]piperidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CN(C(=O)c2ccccc2)CCC1OCc1ccc2ccccc2c1Br
InChIInChI=1S/C24H24BrNO5S/c1-32(28,29)31-22-15-26(24(27)18-8-3-2-4-9-18)14-13-21(22)30-16-19-12-11-17-7-5-6-10-20(17)23(19)25/h2-12,21-22H,13-16H2,1H3
InChIKeyZNSMQKYFIHDSDO-UHFFFAOYSA-N
XLogP4.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [1-benzoyl-4-[(1-bromonaphthalen-2-yl)methoxy]piperidin-3-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-benzoyl-4-[(1-bromonaphthalen-2-yl)methoxy]piperidin-3-yl] methanesulfonate?
The IUPAC name of [1-benzoyl-4-[(1-bromonaphthalen-2-yl)methoxy]piperidin-3-yl] methanesulfonate (CID 54556780) is [1-benzoyl-4-[(1-bromonaphthalen-2-yl)methoxy]piperidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-benzoyl-4-[(1-bromonaphthalen-2-yl)methoxy]piperidin-3-yl] methanesulfonate?
The canonical SMILES for [1-benzoyl-4-[(1-bromonaphthalen-2-yl)methoxy]piperidin-3-yl] methanesulfonate is CS(=O)(=O)OC1CN(C(=O)c2ccccc2)CCC1OCc1ccc2ccccc2c1Br.
What is the InChIKey of [1-benzoyl-4-[(1-bromonaphthalen-2-yl)methoxy]piperidin-3-yl] methanesulfonate?
The InChIKey is ZNSMQKYFIHDSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO5S/c1-32(28,29)31-22-15-26(24(27)18-8-3-2-4-9-18)14-13-21(22)30-16-19-12-11-17-7-5-6-10-20(17)23(19)25/h2-12,21-22H,13-16H2,1H3.
What are the key properties of [1-benzoyl-4-[(1-bromonaphthalen-2-yl)methoxy]piperidin-3-yl] methanesulfonate?
[1-benzoyl-4-[(1-bromonaphthalen-2-yl)methoxy]piperidin-3-yl] methanesulfonate has a molecular weight of 518.43 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzoyl-4-[(1-bromonaphthalen-2-yl)methoxy]piperidin-3-yl] methanesulfonate is sourced from PubChem (CID 54556780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).