[4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide

C13H17Br2NO4S — CID 65006201

IUPAC[4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1(COc2ccc(Br)cc2Br)CCOCC1
InChIInChI=1S/C13H17Br2NO4S/c14-10-1-2-12(11(15)7-10)20-8-13(9-21(16,17)18)3-5-19-6-4-13/h1-2,7H,3-6,8-9H2,(H2,16,17,18)
InChIKeyPWDIKAMWWBXONN-UHFFFAOYSA-N
MW443.16 g/mol
LogP2.68
Rot. Bonds5

About [4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide

[4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide (PubChem CID 65006201) has the molecular formula C13H17Br2NO4S and a molecular weight of 443.16 g/mol. Its IUPAC name is [4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide.

Molecular Properties

Compound Name[4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide
PubChem CID65006201
Molecular FormulaC13H17Br2NO4S
Molecular Weight443.16 g/mol
Exact Mass440.92
IUPAC Name[4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1(COc2ccc(Br)cc2Br)CCOCC1
InChIInChI=1S/C13H17Br2NO4S/c14-10-1-2-12(11(15)7-10)20-8-13(9-21(16,17)18)3-5-19-6-4-13/h1-2,7H,3-6,8-9H2,(H2,16,17,18)
InChIKeyPWDIKAMWWBXONN-UHFFFAOYSA-N
XLogP2.68
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.16
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

[4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006488
[4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006045
[4-[(2-fluoro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006250
[4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006053
2,4-dibromo-1-[[1-(bromomethyl)cyclopropyl]methoxy]benzene
CID 65013825
[4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006047
1-[(2,4-dibromophenoxy)methyl]cyclohexan-1-ol
CID 65213548
[1-[(2-chloro-5-methylphenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65002656
[1-[(2-methoxy-4-methylphenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65002702
[1-[(4-chloro-2-methylphenoxy)methyl]cyclohexyl]methanesulfonamide
CID 65006703
[4-[(2-chloro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride
CID 65004623
[1-[(2,3-dichlorophenoxy)methyl]cyclohexyl]methanesulfonamide
CID 65006606

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide?
The IUPAC name of [4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide (CID 65006201) is [4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide.
What is the SMILES notation for [4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide?
The canonical SMILES for [4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide is NS(=O)(=O)CC1(COc2ccc(Br)cc2Br)CCOCC1.
What is the InChIKey of [4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide?
The InChIKey is PWDIKAMWWBXONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO4S/c14-10-1-2-12(11(15)7-10)20-8-13(9-21(16,17)18)3-5-19-6-4-13/h1-2,7H,3-6,8-9H2,(H2,16,17,18).
What are the key properties of [4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide?
[4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide has a molecular weight of 443.16 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide is sourced from PubChem (CID 65006201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).