3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide

C17H21NO3S — CID 112787329

IUPAC3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1cc(C)cc(OCc2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C17H21NO3S/c1-13-8-14(2)10-16(9-13)21-12-15-6-5-7-17(11-15)22(19,20)18(3)4/h5-11H,12H2,1-4H3
InChIKeyLDUNNWALUIOMJS-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.13
Rot. Bonds5

About 3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide

3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 112787329) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID112787329
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide
SMILESCc1cc(C)cc(OCc2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C17H21NO3S/c1-13-8-14(2)10-16(9-13)21-12-15-6-5-7-17(11-15)22(19,20)18(3)4/h5-11H,12H2,1-4H3
InChIKeyLDUNNWALUIOMJS-UHFFFAOYSA-N
XLogP3.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-aminophenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 61034603
3-[(3-formylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 30024854
3-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzoic acid
CID 45396817
3-(2,2-dimethylpropyl)-N,N-dimethylbenzenesulfonamide
CID 59836579
[3-(dimethylsulfamoyl)phenyl]methyl 5-(dimethylsulfamoyl)-2-methylbenzoate
CID 42986561
3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
3-[(2-acetyl-4-fluorophenoxy)methyl]-N,N-dimethylbenzenesulfonamide
CID 112787679
3-[(2,2-dimethylhydrazinyl)methyl]-N,N-dimethylbenzenesulfonamide
CID 114280117
1-bromo-3-methyl-5-[(3-methylphenyl)methoxy]benzene
CID 164573942
N-cyclopentyl-2-[[3-(dimethylsulfamoyl)phenyl]methoxy]benzamide
CID 78903302
N-(3,5-dimethylphenyl)-4-[[4-(dimethylsulfamoyl)phenyl]methoxy]benzamide
CID 17308519
3-[[(E)-(4-chlorophenyl)methylideneamino]oxymethyl]-N,N-dimethylbenzenesulfonamide
CID 78766577

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide (CID 112787329) is 3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide is Cc1cc(C)cc(OCc2cccc(S(=O)(=O)N(C)C)c2)c1.
What is the InChIKey of 3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is LDUNNWALUIOMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-13-8-14(2)10-16(9-13)21-12-15-6-5-7-17(11-15)22(19,20)18(3)4/h5-11H,12H2,1-4H3.
What are the key properties of 3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide?
3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 319.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenoxy)methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 112787329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).