4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide

C16H20N2O3S — CID 44609064

IUPAC4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(S(N)(=O)=O)ccc1Oc1ccc(C)c(C)c1
InChIInChI=1S/C16H20N2O3S/c1-11-4-5-14(8-12(11)2)21-16-7-6-15(22(17,19)20)9-13(16)10-18-3/h4-9,18H,10H2,1-3H3,(H2,17,19,20)
InChIKeyJUHJKFDYVSQADM-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.46
Rot. Bonds5

About 4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide

4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide (PubChem CID 44609064) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide
PubChem CID44609064
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(S(N)(=O)=O)ccc1Oc1ccc(C)c(C)c1
InChIInChI=1S/C16H20N2O3S/c1-11-4-5-14(8-12(11)2)21-16-7-6-15(22(17,19)20)9-13(16)10-18-3/h4-9,18H,10H2,1-3H3,(H2,17,19,20)
InChIKeyJUHJKFDYVSQADM-UHFFFAOYSA-N
XLogP2.46
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide (CID 44609064) is 4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide is CNCc1cc(S(N)(=O)=O)ccc1Oc1ccc(C)c(C)c1.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide?
The InChIKey is JUHJKFDYVSQADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-11-4-5-14(8-12(11)2)21-16-7-6-15(22(17,19)20)9-13(16)10-18-3/h4-9,18H,10H2,1-3H3,(H2,17,19,20).
What are the key properties of 4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide?
4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide has a molecular weight of 320.41 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 44609064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).