3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide

C16H17NO4S — CID 30024854

IUPAC3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(COc2cccc(C=O)c2)c1
InChIInChI=1S/C16H17NO4S/c1-17(2)22(19,20)16-8-4-6-14(10-16)12-21-15-7-3-5-13(9-15)11-18/h3-11H,12H2,1-2H3
InChIKeyWKJRHCRJNCUIMS-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.33
Rot. Bonds6

About 3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide

3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 30024854) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID30024854
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(COc2cccc(C=O)c2)c1
InChIInChI=1S/C16H17NO4S/c1-17(2)22(19,20)16-8-4-6-14(10-16)12-21-15-7-3-5-13(9-15)11-18/h3-11H,12H2,1-2H3
InChIKeyWKJRHCRJNCUIMS-UHFFFAOYSA-N
XLogP2.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-aminophenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 61034603
3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 112787329
3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid
CID 45396817
3-[[3-[[3-[(3-phenylmethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzaldehyde
CID 11156824
4-methylbenzaldehyde;3-[(4-methylphenyl)methoxy]benzaldehyde
CID 161145970
3-[(4-methoxyphenyl)methoxy]benzaldehyde
CID 14972990
3-(2,2-dimethylpropyl)-N,N-dimethylbenzenesulfonamide
CID 59836579
3-[(4-methoxy-3-phenylmethoxyphenyl)methoxy]benzaldehyde
CID 11484837
3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
3-[[(E)-(4-chlorophenyl)methylideneamino]oxymethyl]-N,N-dimethylbenzenesulfonamide
CID 78766577
3-[(4-hydroxy-3-methylsulfanylphenyl)methoxy]benzaldehyde
CID 88610962
4-[[3-[(4-formylphenoxy)methyl]phenyl]methoxy]benzaldehyde
CID 19038438

Frequently Asked Questions

What is the IUPAC name of 3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide (CID 30024854) is 3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(COc2cccc(C=O)c2)c1.
What is the InChIKey of 3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is WKJRHCRJNCUIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-17(2)22(19,20)16-8-4-6-14(10-16)12-21-15-7-3-5-13(9-15)11-18/h3-11H,12H2,1-2H3.
What are the key properties of 3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide?
3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 319.38 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 30024854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).