[4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide

C13H17BrClNO4S — CID 65006488

IUPAC[4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1(COc2ccc(Cl)cc2Br)CCOCC1
InChIInChI=1S/C13H17BrClNO4S/c14-11-7-10(15)1-2-12(11)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)
InChIKeyDYULRXOZAVJVAL-UHFFFAOYSA-N
MW398.71 g/mol
LogP2.57
Rot. Bonds5

About [4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide

[4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide (PubChem CID 65006488) has the molecular formula C13H17BrClNO4S and a molecular weight of 398.71 g/mol. Its IUPAC name is [4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide.

Molecular Properties

Compound Name[4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide
PubChem CID65006488
Molecular FormulaC13H17BrClNO4S
Molecular Weight398.71 g/mol
Exact Mass396.98
IUPAC Name[4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1(COc2ccc(Cl)cc2Br)CCOCC1
InChIInChI=1S/C13H17BrClNO4S/c14-11-7-10(15)1-2-12(11)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)
InChIKeyDYULRXOZAVJVAL-UHFFFAOYSA-N
XLogP2.57
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.71
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2,4-dibromophenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006201
[4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006045
[4-[(2-fluoro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006250
[1-[(4-chloro-2-methylphenoxy)methyl]cyclohexyl]methanesulfonamide
CID 65006703
2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanamine
CID 65496044
[4-[(4-chloro-3-methylphenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006047
[4-[(2,3-difluorophenoxy)methyl]oxan-4-yl]methanesulfonamide
CID 65006053
2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide
CID 65498113
[1-[(4-chlorophenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65002799
[1-[(2-chloro-5-methylphenoxy)methyl]cyclopentyl]methanesulfonamide
CID 65002656
[4-[(2-chloro-5-methylphenoxy)methyl]oxan-4-yl]methanesulfonyl chloride
CID 65004623
[4-[(2,3-dichlorophenoxy)methyl]oxan-4-yl]methanesulfonyl chloride
CID 65004571

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide?
The IUPAC name of [4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide (CID 65006488) is [4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide.
What is the SMILES notation for [4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide?
The canonical SMILES for [4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide is NS(=O)(=O)CC1(COc2ccc(Cl)cc2Br)CCOCC1.
What is the InChIKey of [4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide?
The InChIKey is DYULRXOZAVJVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO4S/c14-11-7-10(15)1-2-12(11)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-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide?
[4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide has a molecular weight of 398.71 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromo-4-chlorophenoxy)methyl]oxan-4-yl]methanesulfonamide is sourced from PubChem (CID 65006488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).